Ba2Mn2O8
This compound is a complex oxide containing barium and manganese. It is primarily studied for its magnetic properties and its role in solid-state chemistry research.
Overview
Key Properties
Cross-validated computational properties for Ba2Mn2O8, 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.
0.51 eV
Range across DFT structures
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.
0.010 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2Mn2O8, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.51 | 0.0102 | -7.210 | 4.63 |
| — | — | — | — | — | 4.20 |
| I41/a (No. 88) | — | — | — | — | — |
| P2/c (No. 13) | — | — | — | — | — |
| I41/a (No. 88) | — | — | — | — | — |
| P4/nbm (No. 125) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
Uses
Applications
Where Ba2Mn2O8 is used.
Solid-state physics researchMagnetic materials developmentCatalysis studies
Reference
Frequently Asked Questions
Common questions about Ba2Mn2O8, answered from cross-validated data.
What is Ba2Mn2O8?
This compound is a complex oxide containing barium and manganese. It is primarily studied for its magnetic properties and its role in solid-state chemistry research.
More questions
What is Ba2Mn2O8 used for?
Ba2Mn2O8 is used in solid-state physics research, magnetic materials development, and catalysis studies.
What is the band gap of Ba2Mn2O8?
Ba2Mn2O8 has a DFT-computed band gap of 0.51 eV across 8 reported structures.
Is Ba2Mn2O8 a metal, semiconductor, or insulator?
With a band gap up to 0.51 eV it is a semiconductor.
Is Ba2Mn2O8 thermodynamically stable?
Ba2Mn2O8 has a lowest energy above hull of 0.010 eV/atom (near hull (likely stable)).
What is the crystal structure of Ba2Mn2O8?
The lowest-energy reported polymorph of Ba2Mn2O8 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ba2Mn2O8?
The computed density of the ground-state structure of Ba2Mn2O8 is 4.63 g/cm³.
How many polymorphs of Ba2Mn2O8 are known?
8 structures of Ba2Mn2O8 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Ba2Mn2O8 contain?
Ba2Mn2O8 contains Ba, Mn, and O (3 elements).
Where does the data for Ba2Mn2O8 come from?
Ba2Mn2O8 data is cross-referenced from materials_project, omat24, aflow.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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