Final Magnetic Moment0.012 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 / Atom0.568 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.648 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. |
Density6.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnTe |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 147.8 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 75.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 88.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 201.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 201.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 302.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 61.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 61.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 201.2 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 50.3 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 294.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 201.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 309.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 108.3 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 147.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 108.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 108.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 151.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 61.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 276.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 50.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 185.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 61.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 61.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 125.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 276.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 276.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 263.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 276.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 201.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 261.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 201.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 50.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 276.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 201.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 276.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 201.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 201.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 323.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 309.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 151.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 118.2 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 108.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 206.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 201.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 226.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 251.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
80 | 38 | 32 | 0 | 0 | 0 |
38 | 80 | 32 | 0 | 0 | 0 |
32 | 32 | 61 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.9 | -6.1 | -6.1 | 0 | 0 | 0 |
-6.1 | 17.9 | -6.1 | 0 | 0 | 0 |
-6.1 | -6.1 | 22.8 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Shear Modulus GV23 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.4890 | 0.149 | 3 |
LiNi9S10 (mp-676685) | 0.4989 | 0.095 | 3 |
LiNi9S10 (mp-774863) | 0.4565 | 0.102 | 3 |
Ni2SbTe (mp-676310) | 0.4972 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.3144 | 0.043 | 3 |
SnIr (mp-20033) | 0.0076 | 0.000 | 2 |
NiSe (mp-662) | 0.0212 | 0.053 | 2 |
CoAs (mp-15679) | 0.0316 | 0.031 | 2 |
TeRh (mp-1628) | 0.0156 | 0.020 | 2 |
MnTe (mp-909046) | 0.0035 | 0.648 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Te |
Final Energy/Atom-5.5848 eV |
Corrected Energy-22.3390 eV
-22.3390 eV = -22.3390 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)