Ba3Cr2O8
barium chromate(V) · barium chromate(V)
Barium chromate(V) is an inorganic compound featuring chromium in a specific oxidation state. It is primarily studied in the field of condensed matter physics for its unique magnetic properties and structural characteristics.
Overview
Key Properties
Cross-validated computational properties for barium chromate(V), aggregated across 4 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.
0.25–1.15 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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
4 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba3Cr2O8, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.15 | 0.0000 | -7.602 | 5.00 |
| Cc (No. 9) | monoclinic | 0.30 | 0.0000 | -14.795 | 5.18 |
| Cc (No. 9) | monoclinic | 1.07 | 0.0003 | -7.602 | 5.00 |
| C2 (No. 5) | monoclinic | 1.12 | 0.0010 | -7.601 | 5.18 |
| P21/m (No. 11) | monoclinic | 1.09 | 0.0010 | -7.601 | 5.00 |
| P21 (No. 4) | monoclinic | 0.25 | 0.0017 | -14.794 | 5.18 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0018 | -7.601 | 5.18 |
| Cm (No. 8) | monoclinic | 1.05 | 0.0091 | -7.593 | 5.00 |
| — | — | — | — | — | 5.36 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where barium chromate(V) is used.
magnetic materials researchsolid-state physics studiesquantum magnetism investigations
Reference
Frequently Asked Questions
Common questions about barium chromate(V), answered from cross-validated data.
What is Ba3Cr2O8?
Barium chromate(V) is an inorganic compound featuring chromium in a specific oxidation state. It is primarily studied in the field of condensed matter physics for its unique magnetic properties and structural characteristics.
More questions
What is Ba3Cr2O8 used for?
barium chromate(V) (Ba3Cr2O8) is used in magnetic materials research, solid-state physics studies, and quantum magnetism investigations.
What is the band gap of Ba3Cr2O8?
barium chromate(V) (Ba3Cr2O8) has a DFT-computed band gap of 0.25–1.15 eV across 13 reported structures.
Is Ba3Cr2O8 a metal, semiconductor, or insulator?
With a band gap up to 1.15 eV it is a semiconductor.
Is Ba3Cr2O8 thermodynamically stable?
Yes — barium chromate(V) (Ba3Cr2O8) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba3Cr2O8?
The lowest-energy reported polymorph of barium chromate(V) (Ba3Cr2O8) is triclinic symmetry, space group P1 (No. 1).
What is the density of Ba3Cr2O8?
The computed density of the ground-state structure of barium chromate(V) (Ba3Cr2O8) is 5.00 g/cm³.
How many polymorphs of Ba3Cr2O8 are known?
13 structures of Ba3Cr2O8 are reported across 4 databases, spanning 7 distinct space groups.
What elements does Ba3Cr2O8 contain?
barium chromate(V) (Ba3Cr2O8) contains Ba, Cr, and O (3 elements).
Where does the data for Ba3Cr2O8 come from?
Ba3Cr2O8 data is cross-referenced from materials_project, omat24, aflow, jarvis.
Explore
Related Compounds
Other Spinel Oxide 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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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