material
Ga3Os
ID:
mp-570844
DOI:
10.17188/1275937
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-0.266 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. |
Density9.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.673 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 343.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 268.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 214.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 248.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 128.9 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 124.1 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 224.0 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 253.5 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 214.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 268.8 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 224.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 224.0 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 124.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 248.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 268.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 248.3 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 313.6 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 224.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 343.6 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 214.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 186.2 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 134.4 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.0 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 62.1 |
| TePb (mp-19717) | <1 1 1> | <1 0 1> | 310.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 214.8 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 134.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 171.8 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 310.3 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 85.9 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 268.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 190.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 313.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.0 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 179.2 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.8 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 128.9 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 179.2 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 313.6 |
| BN (mp-984) | <1 0 1> | <1 1 1> | 306.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 190.1 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 313.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 214.8 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 214.8 |
| Al (mp-134) | <1 1 0> | <1 0 1> | 248.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 134.4 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| In3Ir (mp-630976) | 0.2012 | 0.000 | 2 |
| Ga3Co (mp-20559) | 0.2196 | 0.000 | 2 |
| In3Ru (mp-607450) | 0.1497 | 0.000 | 2 |
| Ga3Ru (mp-672204) | 0.0845 | 0.000 | 2 |
| In3Rh (mp-18614) | 0.1973 | 0.000 | 2 |
| Li(SiNi)6 (mp-15950) | 0.6919 | 0.001 | 3 |
| Li(NiGe)6 (mp-15949) | 0.6730 | 0.000 | 3 |
| Th2AlH4 (mp-24083) | 0.6977 | 0.018 | 3 |
| YbBaSn3 (mp-571479) | 0.6813 | 0.000 | 3 |
| Ce(Ni2Sn)2 (mp-30510) | 0.6387 | 0.300 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Os_pv |
Final Energy/Atom-5.3436 eV |
Corrected Energy-85.4984 eV
-85.4984 eV = -85.4984 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 635023
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)