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-0.497 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. |
Density10.13 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.000 | 273.8 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.000 | 132.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.001 | 54.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 98.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.001 | 139.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.005 | 75.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.006 | 43.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.006 | 62.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.006 | 75.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.006 | 123.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.007 | 142.4 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.008 | 246.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.008 | 273.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.008 | 76.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.008 | 46.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.008 | 76.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.009 | 56.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.011 | 87.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.012 | 43.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.012 | 62.0 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.013 | 75.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.016 | 87.6 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.019 | 208.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.020 | 75.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.022 | 230.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.022 | 21.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.023 | 153.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.027 | 46.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.027 | 56.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.029 | 356.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.034 | 87.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.034 | 262.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.035 | 46.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.038 | 54.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.040 | 62.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.049 | 43.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.052 | 232.4 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.062 | 263.3 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.073 | 247.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.074 | 273.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.079 | 46.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.080 | 142.4 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.080 | 56.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.081 | 278.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.086 | 46.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.087 | 46.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.097 | 75.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.098 | 21.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.099 | 87.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.099 | 241.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
129 | 101 | 101 | 0 | 0 | 0 |
101 | 129 | 101 | 0 | 0 | 0 |
101 | 101 | 129 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 44 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.1 | -11.1 | -11.1 | 0 | 0 | 0 |
-11.1 | 25.1 | -11.1 | 0 | 0 | 0 |
-11.1 | -11.1 | 25.1 | 0 | 0 | 0 |
0 | 0 | 0 | 22.5 | 0 | 0 |
0 | 0 | 0 | 0 | 22.5 | 0 |
0 | 0 | 0 | 0 | 0 | 22.5 |
Shear Modulus GV32 GPa |
Bulk Modulus KV111 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH111 GPa |
Elastic Anisotropy1.83 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.890 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.044 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.180 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.052 | 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 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Pd |
Final Energy/Atom-4.4612 eV |
Corrected Energy-8.9225 eV
-8.9225 eV = -8.9225 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)