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 / Atom0.037 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density6.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 115.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.002 | 292.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.004 | 119.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.004 | 97.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.005 | 159.4 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.005 | 227.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.005 | 119.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.006 | 230.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.007 | 184.0 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.008 | 159.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.011 | 207.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.012 | 115.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.013 | 278.9 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.015 | 260.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.019 | 161.0 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.019 | 159.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.019 | 115.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.019 | 130.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.020 | 276.0 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.022 | 119.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.023 | 97.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.026 | 278.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.028 | 260.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.029 | 260.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.029 | 207.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.030 | 207.0 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.031 | 184.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.033 | 260.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.035 | 207.0 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.037 | 159.4 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.040 | 159.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.040 | 130.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.041 | 159.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.042 | 115.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.043 | 230.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.044 | 325.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.045 | 278.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.048 | 207.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.049 | 276.0 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.049 | 130.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.051 | 345.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.052 | 115.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.054 | 227.7 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.057 | 227.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.058 | 184.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 0.060 | 278.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.061 | 207.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.063 | 345.0 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.065 | 161.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.065 | 230.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
42 | 23 | 33 | 0 | 0 | 0 |
23 | 42 | 33 | 0 | 0 | 0 |
33 | 33 | 43 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
58.9 | 4 | -47.4 | 0 | 0 | 0 |
4 | 58.9 | -47.4 | 0 | 0 | 0 |
-47.4 | -47.4 | 94.3 | 0 | 0 | 0 |
0 | 0 | 0 | 175.6 | 0 | 0 |
0 | 0 | 0 | 0 | 175.6 | 0 |
0 | 0 | 0 | 0 | 0 | 366.9 |
Shear Modulus GV5 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR33 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy1.04 |
Poisson's Ratio0.43 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.724 | 27.541 | 1.976 | 8.188 | |||
pack_evans_james | -2.724 | 27.543 | 0.219 | 4.066 | |||
vinet | -2.725 | 27.515 | 2.026 | 6.260 | |||
tait | -2.724 | 27.519 | 0.221 | 6.238 | |||
birch_euler | -2.724 | 27.531 | 0.249 | 1.104 | |||
pourier_tarantola | -2.726 | 27.503 | 0.039 | 3.130 | |||
birch_lagrange | -2.730 | 27.528 | 0.147 | 6.620 | |||
murnaghan | -2.723 | 27.579 | 0.213 | 3.893 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.1431 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.1287 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.2195 | 0.034 | 3 |
GaFeNi2 (mp-1065359) | 0.2223 | 0.065 | 3 |
MnGaFe2 (mp-1065753) | 0.1153 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2121 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3206 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3679 | 0.193 | 4 |
MgIn3 (mp-973308) | 0.0054 | 0.024 | 2 |
Sm3Zn (mp-978828) | 0.0054 | 0.136 | 2 |
MgAl3 (mp-1038916) | 0.0054 | 0.025 | 2 |
Li3Zn (mp-976414) | 0.0081 | 0.010 | 2 |
TlSn (mp-2556) | 0.0027 | 0.047 | 2 |
Na (mp-974920) | 0.0852 | 0.005 | 1 |
Rb (mp-975519) | 0.1588 | 0.017 | 1 |
Tl (mp-151) | 0.0734 | 0.010 | 1 |
La (mp-156) | 0.1329 | 0.001 | 1 |
Sn (mp-623511) | 0.0875 | 0.061 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d |
Final Energy/Atom-2.7149 eV |
Corrected Energy-2.7149 eV
-2.7149 eV = -2.7149 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)