material
SrGaGeH
ID:
mp-978847
DOI:
10.17188/1316007
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 OrderingNon-magnetic |
Formation Energy / Atom-0.516 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. |
Density4.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.308 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | <1 1 1> | 199.5 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 279.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 110.3 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 63.5 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 105.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 119.7 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 330.8 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 190.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 63.0 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 190.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 338.7 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 236.3 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 236.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 275.2 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 317.6 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.8 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 199.5 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 183.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 293.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 317.6 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 211.7 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 275.2 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 211.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 211.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 290.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 169.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 15.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 148.2 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 252.0 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 254.0 |
| InAs (mp-20305) | <1 1 0> | <1 1 1> | 159.6 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 190.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 330.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 190.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 84.7 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 236.3 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 183.3 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 84.7 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 293.3 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 275.2 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 293.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SrGaSiH (mp-979137) | 0.1177 | 0.000 | 4 |
| SrAlGeH (mp-980057) | 0.1687 | 0.000 | 4 |
| SrAlSiH (mp-570485) | 0.1053 | 0.000 | 4 |
| CaGaGeH (mp-1018093) | 0.1312 | 0.000 | 4 |
| CaGaSiH (mp-1018090) | 0.0854 | 0.032 | 4 |
| Ag2SO3 (mp-30982) | 0.5755 | 0.059 | 3 |
| Ag3AsS3 (mp-555843) | 0.7095 | 0.024 | 3 |
| Li3BiO3 (mp-753795) | 0.6755 | 0.093 | 3 |
| Li3SbO3 (mp-756908) | 0.5458 | 0.096 | 3 |
| LiMnF3 (mp-773560) | 0.6102 | 0.069 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points114 |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ga_d Ge_d H |
Final Energy/Atom-3.6602 eV |
Corrected Energy-14.6406 eV
-14.6406 eV = -14.6406 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 173562
- 246818
- 173570
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)