Ca3GeO
Calcium germanium oxide is a ternary inorganic compound that belongs to the class of anti-perovskite materials. It is primarily studied in academic research for its unique structural properties and potential electronic characteristics.
CaGeO
Overview
Key Properties
Cross-validated computational properties for Ca3GeO, 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.
0.14 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca3GeO, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.14 | 0.0000 | -4.825 | 3.30 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0030 | -4.822 | 3.31 |
| Imma (No. 74) | Orthorhombic | — | — | — | 3.25 |
| Imma (No. 74) | Orthorhombic | — | — | — | 3.31 |
| Pm-3m (No. 221) | Cubic | — | — | — | 3.31 |
| Pm-3m (No. 221) | Cubic | — | — | — | 3.31 |
| Pm-3m (No. 221) | Cubic | — | — | — | 3.25 |
| Imma (No. 74) | Orthorhombic | — | — | — | 3.30 |
| Pm-3m (No. 221) | — | — | — | — | — |
Uses
Applications
Where Ca3GeO is used.
Solid-state physics researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Ca3GeO, answered from cross-validated data.
What is Ca3GeO?
Calcium germanium oxide is a ternary inorganic compound that belongs to the class of anti-perovskite materials. It is primarily studied in academic research for its unique structural properties and potential electronic characteristics.
More questions
What is Ca3GeO used for?
Ca3GeO is used in solid-state physics research and materials science experimentation.
What is the band gap of Ca3GeO?
Ca3GeO has a DFT-computed band gap of 0.14 eV across 9 reported structures.
Is Ca3GeO a metal, semiconductor, or insulator?
With a band gap up to 0.14 eV it is a semiconductor.
Is Ca3GeO thermodynamically stable?
Yes — Ca3GeO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca3GeO?
The lowest-energy reported polymorph of Ca3GeO is orthorhombic symmetry, space group Imma (No. 74).
What is the density of Ca3GeO?
The computed density of the ground-state structure of Ca3GeO is 3.30 g/cm³.
How many polymorphs of Ca3GeO are known?
9 structures of Ca3GeO are reported across 3 databases, spanning 2 distinct space groups.
What elements does Ca3GeO contain?
Ca3GeO contains Ca, Ge, and O (3 elements).
Where does the data for Ca3GeO come from?
Ca3GeO data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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