Ca2RuO4
Ca2RuO4 has a DFT band gap of Metallic / not reported across 13 reported structures in 2 space groups; its reference structure is orthorhombic (Pbca (No. 61)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ca2RuO4, 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.
0.016 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ca2RuO4. 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.
0.99 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.003 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
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 Ca2RuO4, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0147 | -7.246 | 4.61 |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0162 | -2.401 | — |
| — | — | 0.00 | 0.0175 | -2.376 | — |
| — | — | 0.00 | 0.0225 | -2.371 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0318 | -7.229 | 4.54 |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0343 | -2.383 | — |
| — | — | 0.00 | 0.0425 | -2.351 | — |
| — | — | 0.00 | 0.0440 | -2.350 | — |
| — | — | 0.00 | 0.0833 | -2.310 | — |
| Pbca (No. 61) | orthorhombic | — | — | — | 4.58 |
| Pbca (No. 61) | orthorhombic | — | — | — | 4.47 |
| Pbca (No. 61) | orthorhombic | — | — | — | 4.72 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2RuO4.
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about Ca2RuO4, answered from cross-validated data.
What is the band gap of Ca2RuO4?
The reported DFT structures of Ca2RuO4 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is Ca2RuO4 a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is Ca2RuO4 thermodynamically stable?
Ca2RuO4 has a lowest energy above hull of 0.016 eV/atom (near hull).
What is the crystal structure of Ca2RuO4?
The reference structure of Ca2RuO4 is orthorhombic symmetry, space group Pbca (No. 61).
What is the density of Ca2RuO4?
The computed density of the ground-state structure of Ca2RuO4 is 4.61 g/cm³.
How many polymorphs of Ca2RuO4 are known?
13 structures of Ca2RuO4 are reported across 3 databases, spanning 2 distinct space groups.
How is Ca2RuO4 synthesized?
Literature-reported routes for Ca2RuO4 include solid state (3 procedures documented).
What elements does Ca2RuO4 contain?
Ca2RuO4 contains Ca, O, and Ru (3 elements).
Where does the data for Ca2RuO4 come from?
Ca2RuO4 data is cross-referenced from materials_project, jarvis, oqmd, cod, mpaloe.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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