Final Magnetic Moment0.001 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-0.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.213 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. |
Density6.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn2HgTe4 |
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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 187.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 148.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 223.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 187.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 337.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 262.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 297.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 166.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 187.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 112.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 337.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 337.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 262.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 337.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 262.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 187.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 187.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 149.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 262.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 223.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 187.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 210.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 224.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 223.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 337.2 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 249.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 297.5 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 210.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 297.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 262.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 187.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 187.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 249.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 74.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 105.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 37.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuF4 (mp-753123) | 0.3337 | 0.021 | 3 |
Ho2CdS4 (mp-34735) | 0.1194 | 0.130 | 3 |
Li2MnBr4 (mp-675475) | 0.1456 | 0.053 | 3 |
Li2VF4 (mp-765445) | 0.2981 | 0.062 | 3 |
Cd(InSe2)2 (mp-38170) | 0.1307 | 0.204 | 3 |
Li3Co2OF5 (mp-849429) | 0.4633 | 0.488 | 4 |
LiTi4VO8 (mp-768022) | 0.4745 | 0.230 | 4 |
Li3Ni2OF5 (mp-859785) | 0.4686 | 0.091 | 4 |
Li3Mn2OF5 (mp-767181) | 0.4804 | 0.099 | 4 |
Ti10O13 (mp-753593) | 0.2703 | 0.028 | 2 |
Ti11O14 (mp-759754) | 0.2926 | 0.047 | 2 |
Nb4N3 (mp-569167) | 0.3180 | 0.069 | 2 |
Nb16N13 (mp-32913) | 0.3473 | 0.102 | 2 |
Hf4N3 (mp-32994) | 0.2730 | 0.042 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Hg Te |
Final Energy/Atom-2.7068 eV |
Corrected Energy-18.9473 eV
-18.9473 eV = -18.9473 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)