material
V5Ge3
ID:
mp-20916
DOI:
10.17188/1196111
Final Magnetic Moment1.038 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.312 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density6.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV5Ge3 |
Band Gap0.000 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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Electronic Structure
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 137.4 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 62.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 229.0 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 108.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 154.7 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 311.6 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 229.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 320.7 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 359.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 287.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 320.7 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 179.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 174.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 108.0 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 274.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.7 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 174.8 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 287.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 229.0 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 320.7 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 215.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 143.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 45.8 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 251.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 215.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 72.0 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 143.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 287.9 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.0 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 108.0 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 179.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 72.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.9 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 174.8 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 229.0 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 229.0 |
| Ag (mp-124) | <1 0 0> | <1 1 1> | 154.7 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 72.0 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 143.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 311.6 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 251.9 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 108.0 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 287.9 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 323.9 |
| BN (mp-984) | <1 1 1> | <1 1 1> | 309.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 320.7 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 233.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 45.8 |
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.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ge_d |
Final Energy/Atom-7.7233 eV |
Corrected Energy-123.5735 eV
Uncorrected energy = -123.5735 eV
Corrected energy = -123.5735 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 44504
- 638089
Submitted by
User remarks:
- Vanadium germanide (5/3)
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)