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-0.459 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. |
Density7.13 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationTI*
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SubclassificationNLC†
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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] |
---|---|---|---|---|
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.000 | 153.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.001 | 36.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.001 | 51.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.001 | 62.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.001 | 144.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.005 | 62.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.006 | 204.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.006 | 72.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.007 | 36.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.008 | 51.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.013 | 216.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.018 | 216.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.022 | 306.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.024 | 252.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.024 | 324.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.024 | 252.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.028 | 288.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.031 | 288.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.035 | 72.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.038 | 102.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.043 | 288.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.067 | 324.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.067 | 250.0 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.073 | 312.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.075 | 144.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.078 | 62.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.079 | 62.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.080 | 204.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.082 | 250.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.099 | 360.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.099 | 252.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.100 | 180.4 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.101 | 255.2 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.102 | 180.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.107 | 360.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.110 | 252.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.112 | 180.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.120 | 324.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.125 | 36.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.129 | 144.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.134 | 51.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.137 | 324.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.138 | 62.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.139 | 204.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.142 | 250.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.147 | 288.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.152 | 204.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.160 | 153.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.164 | 360.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.167 | 36.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
60 | 44 | 44 | 0 | 0 | 0 |
44 | 60 | 44 | 0 | 0 | 0 |
44 | 44 | 60 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
44.7 | -19 | -19 | 0 | 0 | 0 |
-19 | 44.7 | -19 | 0 | 0 | 0 |
-19 | -19 | 44.7 | 0 | 0 | 0 |
0 | 0 | 0 | 41.3 | 0 | 0 |
0 | 0 | 0 | 0 | 41.3 | 0 |
0 | 0 | 0 | 0 | 0 | 41.3 |
Shear Modulus GV18 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR50 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy1.69 |
Poisson's Ratio0.36 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.348 | 27.137 | 2.770 | 7.738 | |||
pack_evans_james | -2.348 | 27.139 | 0.306 | 3.915 | |||
vinet | -2.349 | 27.113 | 2.834 | 6.024 | |||
tait | -2.348 | 27.116 | 0.310 | 6.081 | |||
birch_euler | -2.348 | 27.129 | 0.348 | 0.946 | |||
pourier_tarantola | -2.350 | 27.102 | 0.054 | 2.987 | |||
birch_lagrange | -2.355 | 27.121 | 0.205 | 6.521 | |||
murnaghan | -2.347 | 27.173 | 0.298 | 3.749 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
AgSe (mp-379) | 0.0000 | 0.138 | 2 |
ZnO (mp-1986) | 0.0000 | 0.007 | 2 |
InSb (mp-20012) | 0.0000 | 0.000 | 2 |
YN (mp-13099) | 0.0000 | 0.248 | 2 |
AlAs (mp-2172) | 0.0000 | 0.000 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg S |
Final Energy/Atom-2.3476 eV |
Corrected Energy-5.1981 eV
Uncorrected energy = -4.6951 eV
Composition-based energy adjustment (-0.503 eV/atom x 1.0 atoms) = -0.5030 eV
Corrected energy = -5.1981 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)