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-0.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density12.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrHg + Hg |
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 |
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.
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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] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | -0.006 | 198.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | -0.005 | 198.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | -0.005 | 298.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.001 | 253.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.003 | 238.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.003 | 84.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.004 | 84.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.004 | 253.1 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 0.011 | 139.2 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.012 | 225.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.018 | 159.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.020 | 253.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.025 | 79.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.026 | 179.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.028 | 196.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.031 | 39.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.032 | 258.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.035 | 318.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.035 | 56.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.040 | 172.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.040 | 159.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.041 | 318.2 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 0.043 | 198.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.043 | 119.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.043 | 179.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.046 | 179.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.047 | 99.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.050 | 198.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.055 | 99.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.058 | 137.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.058 | 196.9 |
Si (mp-149) | <1 0 0> | <1 1 1> | 0.058 | 241.1 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.059 | 337.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 0.063 | 241.1 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.063 | 137.8 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 0.066 | 198.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.067 | 253.1 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.070 | 172.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.075 | 99.4 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.081 | 112.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.083 | 238.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.085 | 309.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.085 | 298.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.085 | 253.1 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.090 | 225.0 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 0.102 | 198.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.103 | 281.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.112 | 84.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.117 | 56.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.119 | 119.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
81 | 82 | 82 | 0 | 0 | 0 |
82 | 81 | 82 | 0 | 0 | 0 |
82 | 82 | 81 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-605.7 | 304.9 | 304.9 | 0 | 0 | 0 |
304.9 | -605.7 | 304.9 | 0 | 0 | 0 |
304.9 | 304.9 | -605.7 | 0 | 0 | 0 |
0 | 0 | 0 | 24.4 | 0 | 0 |
0 | 0 | 0 | 0 | 24.4 | 0 |
0 | 0 | 0 | 0 | 0 | 24.4 |
Shear Modulus GV24 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR-1 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH82 GPa |
Elastic Anisotropy-92.17 |
Poisson's Ratio0.43 |
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 |
TmTl3 (mp-817) | 0.0000 | 0.000 | 2 |
ScGa3 (mp-932) | 0.0000 | 0.000 | 2 |
SmAs3 (mp-978502) | 0.0000 | 0.242 | 2 |
UTl3 (mp-21844) | 0.0000 | 0.212 | 2 |
La3Tl (mp-371) | 0.0000 | 0.000 | 2 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Hg |
Final Energy/Atom-2.4252 eV |
Corrected Energy-9.7007 eV
-9.7007 eV = -9.7007 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)