material
Ge2Os
ID:
mp-10032
DOI:
10.17188/1185066
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 OrderingUnknown |
Formation Energy / Atom-0.086 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. |
Density11.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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
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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> | 199.6 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 242.7 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 256.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 85.5 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 80.9 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 73.0 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 292.1 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 204.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 85.5 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 316.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 296.7 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.7 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 57.0 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 142.6 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 121.7 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 48.7 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 73.0 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 269.7 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 267.7 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 219.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 292.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 188.8 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 194.7 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 57.0 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.6 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 228.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 170.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 316.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 134.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 121.7 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.1 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 53.9 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 340.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 296.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 271.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 340.8 |
| CdS (mp-672) | <0 0 1> | <1 0 -1> | 188.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 170.4 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 97.4 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 308.6 |
| LiF (mp-1138) | <1 0 0> | <0 1 1> | 68.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 215.8 |
| LiF (mp-1138) | <1 1 1> | <1 0 -1> | 269.7 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 107.9 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 273.9 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 97.4 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 97.4 |
| Te2W (mp-22693) | <1 1 0> | <1 0 1> | 228.2 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| MoAs2 (mp-1337) | 0.2721 | 0.000 | 2 |
| P2W (mp-11329) | 0.3523 | 0.015 | 2 |
| CrP2 (mp-7291) | 0.2946 | 0.000 | 2 |
| CrAs2 (mp-15681) | 0.3360 | 0.003 | 2 |
| VP2 (mp-9923) | 0.3393 | 0.000 | 2 |
| K3Ge4Au (mp-17112) | 0.5028 | 0.000 | 3 |
| Rb3Sn4Au (mp-17401) | 0.5593 | 0.000 | 3 |
| Nb(SeBr)2 (mp-541667) | 0.5076 | 0.000 | 3 |
| K3Sn4Au (mp-18500) | 0.4944 | 0.000 | 3 |
| Nb(SeCl)2 (mp-27361) | 0.5730 | 0.008 | 3 |
| Rb (mp-656615) | 0.6752 | 0.009 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points120 |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Os_pv |
Final Energy/Atom-6.9074 eV |
Corrected Energy-41.4441 eV
-41.4441 eV = -41.4441 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 43690
Submitted by
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)