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 / Atom-0.630 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. |
Density14.30 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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) | <1 0 1> | <1 1 0> | 245.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 272.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 123.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 272.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 198.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 280.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 123.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 322.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 105.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 173.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 214.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 297.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 222.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 148.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 280.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 42.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 105.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 214.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 24.8 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 173.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 322.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 245.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 272.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 272.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 70.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 140.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 99.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 350.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 280.2 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 300.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 280.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 171.6 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 315.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 171.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 214.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 105.1 |
C (mp-48) | <0 0 1> | <1 1 0> | 105.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 272.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 171.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 198.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 123.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 105.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 322.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 171.6 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 214.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 105.1 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 128.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
223 | 122 | 122 | 0 | 0 | 0 |
122 | 223 | 122 | 0 | 0 | 0 |
122 | 122 | 223 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -2.6 | -2.6 | 0 | 0 | 0 |
-2.6 | 7.3 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 7.3 | 0 | 0 | 0 |
0 | 0 | 0 | 18.9 | 0 | 0 |
0 | 0 | 0 | 0 | 18.9 | 0 |
0 | 0 | 0 | 0 | 0 | 18.9 |
Shear Modulus GV52 GPa |
Bulk Modulus KV156 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR156 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH156 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HfSn (mp-21328) | 0.0977 | 0.094 | 2 |
SnRh (mp-317) | 0.1057 | 0.000 | 2 |
GaPd (mp-1078526) | 0.0593 | 0.000 | 2 |
MnGe (mp-1078464) | 0.0911 | 0.124 | 2 |
FeSi (mp-871) | 0.1066 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Pt |
Final Energy/Atom-5.1796 eV |
Corrected Energy-41.4368 eV
-41.4368 eV = -41.4368 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)