Ca2MnO4
This compound is a complex oxide featuring a layered crystal structure often studied for its magnetic and electronic properties. It is primarily utilized in fundamental materials science research to investigate phenomena such as colossal magnetoresistance and structural phase transitions.
Overview
Key Properties
Cross-validated computational properties for Ca2MnO4, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Metallic / not reported
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.007 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
3 databases, 4 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ca2MnO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
1
materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Ca2MnO4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| I41/acd (No. 142) | tetragonal | 0.00 | 0.0073 | -7.458 | 4.10 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0210 | -7.444 | 3.95 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.95 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.20 |
| I41/acd (No. 142) | Tetragonal | — | — | — | 3.93 |
| I41/acd (No. 142) | Tetragonal | — | — | — | 4.08 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.09 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 0.61 |
| I41/acd (No. 142) | Tetragonal | — | — | — | 4.20 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 0.62 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 0.61 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 0.62 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2MnO4.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Ca2MnO4 is used.
Condensed matter physics researchMagnetic material studiesSolid-state chemistry investigation
Reference
Frequently Asked Questions
Common questions about Ca2MnO4, answered from cross-validated data.
What is Ca2MnO4?
This compound is a complex oxide featuring a layered crystal structure often studied for its magnetic and electronic properties. It is primarily utilized in fundamental materials science research to investigate phenomena such as colossal magnetoresistance and structural phase transitions.
What is Ca2MnO4 used for?
Ca2MnO4 is used in condensed matter physics research, magnetic material studies, and solid-state chemistry investigation.
What is the band gap of Ca2MnO4?
Ca2MnO4 is computed to be metallic (no band gap) in the reported DFT structures.
Is Ca2MnO4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ca2MnO4 thermodynamically stable?
Ca2MnO4 has a lowest energy above hull of 0.007 eV/atom (near hull (likely stable)).
What is the crystal structure of Ca2MnO4?
The lowest-energy reported polymorph of Ca2MnO4 is tetragonal symmetry, space group I41/acd (No. 142).
What is the density of Ca2MnO4?
The computed density of the ground-state structure of Ca2MnO4 is 4.10 g/cm³.
How many polymorphs of Ca2MnO4 are known?
14 structures of Ca2MnO4 are reported across 3 databases, spanning 4 distinct space groups.
How is Ca2MnO4 synthesized?
Literature-reported routes for Ca2MnO4 include sol-gel (2 procedures documented).
What elements does Ca2MnO4 contain?
Ca2MnO4 contains Ca, Mn, and O (3 elements).
Where does the data for Ca2MnO4 come from?
Ca2MnO4 data is cross-referenced from materials_project, mpaloe, cod.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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