material
BaGe(PO4)2
ID:
mp-1095485
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.811 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.179 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 2.89 | -0.00 | -0.04 |
| -0.00 | 2.99 | -0.00 |
| -0.04 | -0.00 | 2.98 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 8.80 | -0.00 | -0.06 |
| -0.00 | 12.33 | -0.00 |
| -0.06 | -0.00 | 7.79 |
Polycrystalline dielectric constant
εpoly∞
2.95
|
Polycrystalline dielectric constant
εpoly
9.64
|
Refractive Index n1.72 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| RbCr3O8 (mp-31753) | 0.2489 | 0.000 | 3 |
| TlCr3O8 (mp-565782) | 0.3765 | 0.000 | 3 |
| KCr3O8 (mp-19335) | 0.3303 | 0.000 | 3 |
| BaMo(PO4)2 (mp-567167) | 0.2791 | 0.037 | 4 |
| BaHf(PO4)2 (mp-545548) | 0.3614 | 0.000 | 4 |
| BaZr(PO4)2 (mp-556139) | 0.3515 | 0.000 | 4 |
| KCr2FeO8 (mp-566012) | 0.2692 | 0.000 | 4 |
| KFe(SO4)2 (mp-24943) | 0.2342 | 0.000 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ge_d P O |
Final Energy/Atom-7.0884 eV |
Corrected Energy-90.5562 eV
Uncorrected energy = -85.0602 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -90.5562 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 423040
Submitted by
User remarks:
- Barium germanium bis(phosphate(V))
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)