Final Magnetic Moment0.002 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-0.943 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. |
Density7.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.857 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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 110.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 63.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 318.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 255.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 318.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 318.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 63.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 180.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 270.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 191.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 318.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 318.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 318.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 127.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 180.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 270.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 191.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 318.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 90.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 318.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 318.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 180.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 90.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 63.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 90.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 90.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 110.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 318.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 318.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 255.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 255.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 318.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 191.3 |
BN (mp-984) | <1 0 1> | <1 1 0> | 180.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 270.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 318.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 63.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 90.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 90.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 63.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 318.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 255.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 318.8 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 318.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 318.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 180.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 63.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 270.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
75 | 27 | 27 | 0 | 0 | 0 |
27 | 75 | 27 | 0 | 0 | 0 |
27 | 27 | 75 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.4 | -4.3 | -4.3 | 0 | 0 | 0 |
-4.3 | 16.4 | -4.3 | 0 | 0 | 0 |
-4.3 | -4.3 | 16.4 | 0 | 0 | 0 |
0 | 0 | 0 | 94.5 | 0 | 0 |
0 | 0 | 0 | 0 | 94.5 | 0 |
0 | 0 | 0 | 0 | 0 | 94.5 |
Shear Modulus GV16 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.86 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiY2Rh (mp-862672) | 0.0000 | 0.010 | 3 |
NaPmTl2 (mp-862949) | 0.0000 | 0.000 | 3 |
Tm2OsPd (mp-865374) | 0.0000 | 0.000 | 3 |
YbGdRh2 (mp-865764) | 0.0000 | 0.000 | 3 |
MgSc2Ru (mp-866079) | 0.0000 | 0.104 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
Yb3V (mp-979942) | 0.0000 | 0.458 | 2 |
Si3Se (mp-978501) | 0.0000 | 0.785 | 2 |
Li3Mg (mp-976256) | 0.0000 | 0.006 | 2 |
ScTc3 (mp-867262) | 0.0000 | 0.000 | 2 |
Rb3Dy (mp-975013) | 0.0000 | 0.642 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ac Ga_d Te |
Final Energy/Atom-4.3021 eV |
Corrected Energy-17.2082 eV
-17.2082 eV = -17.2082 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)