Final Magnetic Moment0.001 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-0.445 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. |
Density7.44 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*
|
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.
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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 | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 223.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 157.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 273.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 273.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 354.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 273.1 |
C (mp-48) | <0 0 1> | <1 1 1> | 68.3 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 273.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 204.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 68.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 55.8 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 68.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 315.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 197.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 157.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 223.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 354.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 273.1 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 278.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 315.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 315.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 354.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 334.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 354.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 204.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 167.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 334.5 |
Si (mp-149) | <1 1 1> | <1 1 1> | 204.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 197.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 157.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 315.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 223.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 315.4 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 167.3 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 223.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 315.4 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 167.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 223.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 204.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 197.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 157.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 315.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 204.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 273.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 111.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
156 | 99 | 99 | 0 | 0 | 0 |
99 | 156 | 99 | 0 | 0 | 0 |
99 | 99 | 156 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 70 | 0 |
0 | 0 | 0 | 0 | 0 | 70 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.7 | -5 | -5 | 0 | 0 | 0 |
-5 | 12.7 | -5 | 0 | 0 | 0 |
-5 | -5 | 12.7 | 0 | 0 | 0 |
0 | 0 | 0 | 14.3 | 0 | 0 |
0 | 0 | 0 | 0 | 14.3 | 0 |
0 | 0 | 0 | 0 | 0 | 14.3 |
Shear Modulus GV53 GPa |
Bulk Modulus KV118 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR118 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy1.05 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiGaCo2 (mp-20145) | 0.0000 | 0.000 | 3 |
CeCd2Ag (mp-31173) | 0.0000 | 0.042 | 3 |
ScCo2Sn (mp-3791) | 0.0000 | 0.000 | 3 |
AlVCo2 (mp-4955) | 0.0000 | 0.000 | 3 |
MnAlPd2 (mp-10891) | 0.0000 | 0.030 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Ca3Tl (mp-30482) | 0.0000 | 0.046 | 2 |
PrMg3 (mp-428) | 0.0000 | 0.023 | 2 |
K3Sb (mp-10159) | 0.0000 | 0.028 | 2 |
LiCd (mp-1437) | 0.0000 | 0.000 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv In_d Ni_pv |
Final Energy/Atom-5.6057 eV |
Corrected Energy-22.4227 eV
Uncorrected energy = -22.4227 eV
Corrected energy = -22.4227 eV
|
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)