Final Magnetic Moment0.051 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 / Atom0.000 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. |
Density20.60 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*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.003 | 79.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.008 | 158.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.010 | 142.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.010 | 201.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.011 | 63.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.016 | 268.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.039 | 246.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.039 | 63.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.043 | 109.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.049 | 67.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.052 | 189.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.055 | 328.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.056 | 191.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.062 | 201.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.076 | 246.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.112 | 268.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.115 | 201.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.124 | 63.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.128 | 268.4 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.142 | 109.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.149 | 201.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.150 | 253.0 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.168 | 156.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.182 | 357.8 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.184 | 357.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.187 | 178.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.201 | 201.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.202 | 15.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.205 | 142.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.211 | 201.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.235 | 158.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.238 | 201.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.240 | 332.1 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.245 | 158.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.255 | 284.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.264 | 63.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.285 | 44.7 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.287 | 156.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.288 | 134.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.291 | 89.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.293 | 284.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.314 | 63.3 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.315 | 109.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.321 | 54.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.325 | 109.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.329 | 44.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.342 | 205.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.344 | 164.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.345 | 111.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.348 | 109.6 |
* indicates reconstructed surface.
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
303 | 220 | 220 | 0 | 0 | 0 |
220 | 303 | 220 | 0 | 0 | 0 |
220 | 220 | 303 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | -3.6 | -3.6 | 0 | 0 | 0 |
-3.6 | 8.5 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 8.5 | 0 | 0 | 0 |
0 | 0 | 0 | 18.5 | 0 | 0 |
0 | 0 | 0 | 0 | 18.5 | 0 |
0 | 0 | 0 | 0 | 0 | 18.5 |
Shear Modulus GV49 GPa |
Bulk Modulus KV247 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR247 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH247 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.41 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -6.055 | 15.739 | 13.511 | 9.345 | |||
pack_evans_james | -6.055 | 15.741 | 1.493 | 4.450 | |||
vinet | -6.058 | 15.719 | 13.920 | 6.903 | |||
tait | -6.056 | 15.726 | 1.510 | 6.646 | |||
birch_euler | -6.057 | 15.728 | 1.713 | 1.534 | |||
pourier_tarantola | -6.065 | 15.706 | 0.272 | 3.554 | |||
birch_lagrange | -6.082 | 15.721 | 1.039 | 6.960 | |||
murnaghan | -6.052 | 15.766 | 1.450 | 4.244 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
CuPt7 (mp-12608) | 0.0000 | 0.000 | 2 |
SbPt7 (mp-1030) | 0.0000 | 0.019 | 2 |
Tm3P (mp-971958) | 0.0000 | 0.488 | 2 |
LiPt7 (mp-30765) | 0.0000 | 0.000 | 2 |
Ca7Ge (mp-10008) | 0.0000 | 0.220 | 2 |
Ru (mp-8639) | 0.0000 | 0.109 | 1 |
W (mp-8641) | 0.0000 | 0.471 | 1 |
Os (mp-8643) | 0.0000 | 0.133 | 1 |
Co (mp-102) | 0.0000 | 0.016 | 1 |
Tm (mp-10660) | 0.0000 | 0.031 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt |
Final Energy/Atom-6.0709 eV |
Corrected Energy-6.0709 eV
Uncorrected energy = -6.0709 eV
Corrected energy = -6.0709 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)