Ba2GeO4
Barium orthogermanate
Barium orthogermanate is an inorganic crystalline compound composed of barium, germanium, and oxygen. It is primarily studied for its structural properties and potential utility in advanced optical and electronic materials research.
BaGeO
Overview
Key Properties
Cross-validated computational properties for Ba2GeO4, aggregated across 5 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.
3.27–4.21 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.
14
5 databases, 3 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ba2GeO4. 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.
2
materials_project, nomad
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 Ba2GeO4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 3.80 | 0.0000 | -6.893 | 5.45 |
| Pna21 (No. 33) | orthorhombic | 3.71 | 0.0011 | -6.892 | 5.65 |
| P21/c (No. 14) | monoclinic | 4.21 | 0.0046 | -6.888 | 5.65 |
| P21/c (No. 14) | monoclinic | 3.49 | 0.0270 | -6.866 | 4.77 |
| Pnma (No. 62) | orthorhombic | 3.27 | 0.0370 | -6.856 | 4.77 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.53 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.86 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.69 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.77 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.03 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.89 |
| — | — | — | — | — | 6.29 |
Uses
Applications
Where Ba2GeO4 is used.
Phosphor host materialsSolid-state lighting researchCeramic material studies
Reference
Frequently Asked Questions
Common questions about Ba2GeO4, answered from cross-validated data.
What is Ba2GeO4?
Barium orthogermanate is an inorganic crystalline compound composed of barium, germanium, and oxygen. It is primarily studied for its structural properties and potential utility in advanced optical and electronic materials research.
More questions
What is Ba2GeO4 used for?
Ba2GeO4 is used in phosphor host materials, solid-state lighting research, and ceramic material studies.
What is the band gap of Ba2GeO4?
Ba2GeO4 has a DFT-computed band gap of 3.27–4.21 eV across 14 reported structures.
Is Ba2GeO4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.21 eV it is an insulator / wide-band-gap material.
Is Ba2GeO4 thermodynamically stable?
Yes — Ba2GeO4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba2GeO4?
The lowest-energy reported polymorph of Ba2GeO4 is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of Ba2GeO4?
The computed density of the ground-state structure of Ba2GeO4 is 5.45 g/cm³.
How many polymorphs of Ba2GeO4 are known?
14 structures of Ba2GeO4 are reported across 5 databases, spanning 3 distinct space groups.
What elements does Ba2GeO4 contain?
Ba2GeO4 contains Ba, Ge, and O (3 elements).
Where does the data for Ba2GeO4 come from?
Ba2GeO4 data is cross-referenced from materials_project, mpaloe, omat24, nomad, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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