Final Magnetic Moment0.010 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 / Atom0.371 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.388 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. |
Density7.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn27Sb26 + Sb |
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 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 58.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.001 | 58.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.001 | 68.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.003 | 101.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.016 | 43.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.019 | 305.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.022 | 305.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.029 | 101.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.031 | 188.9 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.031 | 79.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.032 | 305.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.033 | 81.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.035 | 211.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.036 | 276.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.039 | 159.1 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.044 | 58.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.051 | 318.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.052 | 159.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.057 | 296.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.057 | 160.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.059 | 217.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.068 | 318.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.076 | 218.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.076 | 114.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.076 | 305.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.078 | 318.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.079 | 318.2 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.081 | 218.0 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.082 | 218.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.083 | 72.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.084 | 218.0 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.087 | 252.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.088 | 58.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.091 | 218.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.094 | 101.7 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.094 | 218.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.096 | 188.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.097 | 218.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.097 | 218.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.098 | 305.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.098 | 367.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.099 | 217.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.101 | 218.0 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.103 | 261.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.112 | 232.5 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.113 | 290.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.119 | 114.8 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.120 | 334.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.122 | 58.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.125 | 276.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
90 | 36 | 30 | 0 | 0 | 0 |
36 | 90 | 30 | 0 | 0 | 0 |
30 | 30 | 112 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.7 | -4.7 | -2.4 | 0 | 0 | 0 |
-4.7 | 13.7 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 10.1 | 0 | 0 | 0 |
0 | 0 | 0 | 16.8 | 0 | 0 |
0 | 0 | 0 | 0 | 16.8 | 0 |
0 | 0 | 0 | 0 | 0 | 36.8 |
Shear Modulus GV42 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy0.66 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.4802 | 0.149 | 3 |
LiNi9S10 (mp-774863) | 0.6268 | 0.102 | 3 |
Cr2AsSe (mp-676270) | 0.5129 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.2967 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.1126 | 0.043 | 3 |
TePd (mp-564) | 0.0169 | 0.000 | 2 |
MnSb (mp-786) | 0.0024 | 0.388 | 2 |
BiRh (mp-1064554) | 0.0423 | 0.000 | 2 |
MnSn (mp-999507) | 0.0200 | 0.550 | 2 |
SbPd (mp-1769) | 0.0135 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Sb |
Final Energy/Atom-6.2739 eV |
Corrected Energy-25.0958 eV
-25.0958 eV = -25.0958 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)