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-0.163 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. |
Density7.38 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 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] |
---|---|---|---|---|
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.000 | 177.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.000 | 307.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.000 | 76.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.001 | 354.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 221.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.002 | 188.2 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.002 | 230.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.003 | 221.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.003 | 188.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.005 | 188.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.018 | 188.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.019 | 221.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.019 | 230.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.019 | 44.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.020 | 307.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.021 | 310.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.025 | 76.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.029 | 250.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.029 | 44.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.032 | 62.7 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.033 | 76.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.038 | 354.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.038 | 188.2 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.039 | 230.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.039 | 44.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.039 | 230.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.042 | 62.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.043 | 221.8 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.044 | 76.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.046 | 188.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.048 | 76.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.051 | 177.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.056 | 125.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.061 | 125.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.071 | 310.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.072 | 310.5 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.073 | 230.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.079 | 221.8 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.080 | 313.7 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.083 | 313.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.084 | 266.2 |
WS2 (mp-224) | <1 1 1> | <1 1 0> | 0.086 | 313.7 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.087 | 250.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.088 | 310.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.100 | 221.8 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.100 | 313.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.102 | 354.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.102 | 125.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.104 | 221.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.106 | 177.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
44 | 33 | 33 | 0 | 0 | 0 |
33 | 44 | 33 | 0 | 0 | 0 |
33 | 33 | 44 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
60 | -25.4 | -25.4 | 0 | 0 | 0 |
-25.4 | 60 | -25.4 | 0 | 0 | 0 |
-25.4 | -25.4 | 60 | 0 | 0 | 0 |
0 | 0 | 0 | 52.4 | 0 | 0 |
0 | 0 | 0 | 0 | 52.4 | 0 |
0 | 0 | 0 | 0 | 0 | 52.4 |
Shear Modulus GV14 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy1.88 |
Poisson's Ratio0.35 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -1.891 | 36.990 | 1.881 | 8.422 | |||
pack_evans_james | -1.891 | 36.994 | 0.208 | 4.142 | |||
vinet | -1.892 | 36.950 | 1.930 | 6.408 | |||
tait | -1.891 | 36.959 | 0.210 | 6.325 | |||
birch_euler | -1.891 | 36.974 | 0.237 | 1.195 | |||
pourier_tarantola | -1.894 | 36.926 | 0.037 | 3.246 | |||
birch_lagrange | -1.899 | 36.947 | 0.142 | 6.751 | |||
murnaghan | -1.890 | 37.047 | 0.202 | 3.951 |
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 |
AgO (mp-8222) | 0.0000 | 0.307 | 2 |
InAs (mp-20305) | 0.0000 | 0.000 | 2 |
BN (mp-1639) | 0.0000 | 0.077 | 2 |
ZnSe (mp-1190) | 0.0000 | 0.000 | 2 |
CuBr (mp-22913) | 0.0000 | 0.000 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Explore more synthesis descriptions for materials of composition HgTe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Te |
Final Energy/Atom-1.8868 eV |
Corrected Energy-4.1957 eV
Uncorrected energy = -3.7737 eV
Composition-based energy adjustment (-0.422 eV/atom x 1.0 atoms) = -0.4220 eV
Corrected energy = -4.1957 eV
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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)