Final Magnetic Moment0.089 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-0.110 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. |
Density4.77 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 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.006 | 192.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.006 | 183.0 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.007 | 298.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.007 | 30.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.008 | 42.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.011 | 192.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.011 | 42.7 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.011 | 128.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.016 | 320.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.017 | 183.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.017 | 135.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.018 | 226.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.018 | 234.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.019 | 149.4 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.020 | 234.8 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 0.020 | 234.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.022 | 104.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.022 | 64.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.024 | 30.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.024 | 192.1 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.025 | 26.1 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.026 | 183.0 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.026 | 234.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.027 | 42.7 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.029 | 78.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.034 | 30.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.037 | 332.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.037 | 30.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.037 | 317.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.039 | 42.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.041 | 166.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.043 | 42.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.049 | 256.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.050 | 286.8 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.052 | 150.9 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.057 | 241.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.060 | 75.5 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.062 | 277.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.063 | 26.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.063 | 26.1 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.066 | 341.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.068 | 60.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.071 | 106.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.071 | 75.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.071 | 52.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.074 | 226.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.087 | 85.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.090 | 106.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.093 | 64.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.095 | 183.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 31 | 31 | 0 | 0 | 0 |
31 | 53 | 31 | 0 | 0 | 0 |
31 | 31 | 53 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32.7 | -12 | -12 | 0 | 0 | 0 |
-12 | 32.7 | -12 | 0 | 0 | 0 |
-12 | -12 | 32.7 | 0 | 0 | 0 |
0 | 0 | 0 | 26.2 | 0 | 0 |
0 | 0 | 0 | 0 | 26.2 | 0 |
0 | 0 | 0 | 0 | 0 | 26.2 |
Shear Modulus GV27 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy2.05 |
Poisson's Ratio0.24 |
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: Nd_3 Mg_pv |
Final Energy/Atom-3.2927 eV |
Corrected Energy-6.5853 eV
-6.5853 eV = -6.5853 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)