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-0.354 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. |
Density4.72 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
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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] |
---|---|---|---|---|
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.000 | 265.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.001 | 153.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.001 | 153.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.003 | 167.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.003 | 204.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.004 | 125.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.010 | 118.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.011 | 167.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.012 | 265.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.014 | 83.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.015 | 204.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.017 | 177.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.017 | 265.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.018 | 153.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.018 | 147.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.019 | 204.7 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.019 | 325.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.020 | 51.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.024 | 147.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.029 | 125.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.030 | 88.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.036 | 125.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.040 | 265.9 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.042 | 118.2 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.045 | 236.3 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.047 | 167.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.048 | 153.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.048 | 250.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.049 | 125.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.053 | 88.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.053 | 88.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.062 | 153.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.064 | 236.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.066 | 147.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.080 | 325.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.080 | 334.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.085 | 88.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.086 | 236.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.089 | 295.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.091 | 29.5 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.096 | 292.5 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.097 | 167.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.099 | 29.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.099 | 41.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.099 | 88.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.102 | 265.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.103 | 51.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.107 | 41.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.107 | 250.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.111 | 204.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
160 | 145 | 145 | 0 | 0 | 0 |
145 | 160 | 145 | 0 | 0 | 0 |
145 | 145 | 160 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
47.4 | -22.6 | -22.6 | 0 | 0 | 0 |
-22.6 | 47.4 | -22.6 | 0 | 0 | 0 |
-22.6 | -22.6 | 47.4 | 0 | 0 | 0 |
0 | 0 | 0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV48 GPa |
Bulk Modulus KV150 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR150 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH150 GPa |
Elastic Anisotropy10.32 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TmNiSb (mp-4025) | 0.0000 | 0.000 | 3 |
HoNiSb (mp-4174) | 0.0000 | 0.000 | 3 |
LiAlSi (mp-3161) | 0.0000 | 0.000 | 3 |
VFeSb (mp-10756) | 0.0000 | 0.445 | 3 |
ThSnPt (mp-19886) | 0.0000 | 0.000 | 3 |
SiO2 (mp-10064) | 0.0000 | 1.272 | 2 |
NbH2 (mp-24154) | 0.0000 | 0.000 | 2 |
Cu2Se (mp-22297) | 0.0000 | 0.150 | 2 |
GdH2 (mp-24092) | 0.0000 | 0.000 | 2 |
TbH2 (mp-24724) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Ni_pv |
Final Energy/Atom-5.8963 eV |
Corrected Energy-17.6889 eV
-17.6889 eV = -17.6889 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)