Final Magnetic Moment0.008 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 / Atom0.092 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.107 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. |
Density8.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSb3 + Fe |
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*
|
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] |
---|---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.000 | 174.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.000 | 265.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.001 | 141.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.002 | 265.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.003 | 181.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.005 | 223.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.008 | 125.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.011 | 125.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.012 | 112.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.013 | 55.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.016 | 322.5 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.017 | 225.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.019 | 181.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.022 | 322.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.032 | 201.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.037 | 265.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.037 | 181.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 0.038 | 98.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.047 | 223.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.050 | 97.7 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 0.052 | 174.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.055 | 122.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.057 | 265.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.061 | 83.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.062 | 112.8 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.064 | 49.0 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.072 | 161.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.077 | 282.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.080 | 181.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.080 | 322.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.083 | 98.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.085 | 188.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.088 | 141.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.088 | 265.2 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.093 | 181.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.095 | 181.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.095 | 49.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.098 | 112.8 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.102 | 265.2 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.103 | 335.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.108 | 80.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.111 | 98.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.114 | 174.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.114 | 139.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.116 | 139.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.133 | 98.1 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.134 | 174.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.135 | 262.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.136 | 34.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.136 | 181.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 64 | 66 | 0 | 0 | 0 |
64 | 130 | 66 | 0 | 0 | 0 |
66 | 66 | 208 | 0 | 0 | 0 |
0 | 0 | 0 | 86 | 0 | 0 |
0 | 0 | 0 | 0 | 86 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -4.3 | -2 | 0 | 0 | 0 |
-4.3 | 10.9 | -2 | 0 | 0 | 0 |
-2 | -2 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 11.6 | 0 | 0 |
0 | 0 | 0 | 0 | 11.6 | 0 |
0 | 0 | 0 | 0 | 0 | 30.4 |
Shear Modulus GV59 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH94 GPa |
Elastic Anisotropy1.08 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2SbTe (mp-675700) | 0.5088 | 0.325 | 3 |
Cr2AsSe (mp-676270) | 0.6142 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.2342 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.3922 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.3701 | 0.002 | 3 |
FeSn (mp-20512) | 0.0032 | 0.311 | 2 |
BRh (mp-567164) | 0.0249 | 0.000 | 2 |
NiPb (mp-569446) | 0.0028 | 0.087 | 2 |
BiPt (mp-1066078) | 0.0447 | 0.000 | 2 |
FeTe (mp-10761) | 0.0393 | 0.332 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Sb |
Final Energy/Atom-6.2072 eV |
Corrected Energy-24.8288 eV
-24.8288 eV = -24.8288 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)