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 / Atom0.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.164 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. |
Density9.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgTe |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 108.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 312.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 290.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 201.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 159.3 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 270.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 208.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 120.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 201.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 138.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 138.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 312.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.2 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 162.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 290.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 290.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 242.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 242.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 269.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 312.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 201.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 138.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 69.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 69.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 159.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 138.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 277.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 312.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 216.4 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 270.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 162.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 173.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 231.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 57.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 201.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 173.3 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 270.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 67.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 173.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 173.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 166.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 212.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 290.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 207.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 34.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 120.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 120.6 |
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 |
---|---|---|---|
ZnAs (mp-7372) | 0.6165 | 0.019 | 2 |
ZnSb (mp-753) | 0.6159 | 0.000 | 2 |
ZnBi (mp-1006226) | 0.6563 | 0.105 | 2 |
CdTe (mp-1008471) | 0.3629 | 0.181 | 2 |
ZnTe (mp-541441) | 0.6332 | 0.266 | 2 |
Bi (mp-1067758) | 0.5883 | 0.083 | 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-1.7229 eV |
Corrected Energy-6.8916 eV
-6.8916 eV = -6.8916 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)