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 / Atom0.341 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.709 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. |
Density14.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaPt3 + C |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 53.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 175.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 325.3 |
C (mp-48) | <1 1 0> | <1 1 0> | 100.1 |
C (mp-48) | <1 1 1> | <1 1 0> | 175.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 214.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 176.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 225.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 122.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 225.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 200.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 141.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 214.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 159.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 275.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 225.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 214.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 91.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 225.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 275.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 159.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 225.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 214.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 283.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 300.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 300.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 159.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 225.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 275.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 275.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 141.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 200.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 318.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 35.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 50.0 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 300.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 200.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 325.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 175.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 225.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 150.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 337.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 200.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 125.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 175.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 212.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 214.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
238 | 157 | 157 | 0 | 0 | 0 |
157 | 238 | 157 | 0 | 0 | 0 |
157 | 157 | 238 | 0 | 0 | 0 |
0 | 0 | 0 | -22 | 0 | 0 |
0 | 0 | 0 | 0 | -22 | 0 |
0 | 0 | 0 | 0 | 0 | -22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -3.5 | -3.5 | 0 | 0 | 0 |
-3.5 | 8.8 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 8.8 | 0 | 0 | 0 |
0 | 0 | 0 | -44.6 | 0 | 0 |
0 | 0 | 0 | 0 | -44.6 | 0 |
0 | 0 | 0 | 0 | 0 | -44.6 |
Shear Modulus GV3 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR-59 GPa |
Bulk Modulus KR184 GPa |
Shear Modulus GVRH-28 GPa |
Bulk Modulus KVRH184 GPa |
Elastic Anisotropy-5.23 |
Poisson's Ratio0.58 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrRuO3 (mp-4346) | 0.0024 | 0.038 | 3 |
TlCuF3 (mp-554973) | 0.0000 | 0.001 | 3 |
Mn2Co2C (mp-20441) | 0.0077 | 0.105 | 3 |
CeAlO3 (mp-1000487) | 0.0072 | 0.015 | 3 |
SnPd3C (mp-1018636) | 0.0019 | 0.534 | 3 |
La2ReNiO6 (mp-1078601) | 0.0120 | 0.310 | 4 |
Cs2LiYCl6 (mp-567652) | 0.0106 | 0.000 | 4 |
Sr2GaSbO6 (mp-6065) | 0.0101 | 0.039 | 4 |
Cs2AgBiCl6 (mp-1078258) | 0.0116 | 0.000 | 4 |
Cs2NaLaBr6 (mp-1079096) | 0.0107 | 0.006 | 4 |
Nd2O3 (mp-33029) | 0.0120 | 0.930 | 2 |
La2O3 (mp-33032) | 0.0120 | 0.900 | 2 |
Fe4P (mp-20885) | 0.0067 | 0.698 | 2 |
Ni4O (mp-1094082) | 0.0120 | 1.525 | 2 |
Ni4N (mp-1094090) | 0.0120 | 0.074 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0469 | 0.095 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0689 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0645 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0387 | 0.007 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0431 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7339 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Pt C |
Final Energy/Atom-5.7459 eV |
Corrected Energy-28.7297 eV
-28.7297 eV = -28.7297 eV (uncorrected energy)
|
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)