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 / Atom-0.015 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density8.05 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.007 | 94.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.008 | 94.7 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.015 | 132.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.015 | 236.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.021 | 132.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.024 | 277.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.031 | 208.3 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.038 | 94.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.039 | 132.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.040 | 94.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.047 | 56.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 0.050 | 142.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 0.052 | 199.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.078 | 37.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.080 | 42.7 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.082 | 106.8 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.093 | 170.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.093 | 94.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.095 | 94.7 |
GaTe (mp-542812) | <1 0 0> | <0 1 1> | 0.097 | 314.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.108 | 210.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.114 | 37.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.114 | 56.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.122 | 106.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.126 | 302.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.130 | 284.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 0.136 | 341.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 0.137 | 199.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.138 | 85.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.138 | 18.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.139 | 18.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.143 | 94.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.145 | 234.9 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.152 | 208.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 0.164 | 256.3 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.166 | 43.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.167 | 56.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.172 | 56.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.183 | 265.1 |
WS2 (mp-224) | <1 1 1> | <0 1 0> | 0.185 | 234.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.188 | 18.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.196 | 246.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 0.200 | 213.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.201 | 132.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.209 | 56.8 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.213 | 330.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.217 | 253.0 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.225 | 106.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.226 | 85.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.231 | 283.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
178 | 64 | 70 | 0 | 0 | 0 |
64 | 215 | 28 | 0 | 0 | 0 |
70 | 28 | 108 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -1.8 | -4.9 | 0 | 0 | 0 |
-1.8 | 5.2 | -0.2 | 0 | 0 | 0 |
-4.9 | -0.2 | 12.5 | 0 | 0 | 0 |
0 | 0 | 0 | 25.7 | 0 | 0 |
0 | 0 | 0 | 0 | 12.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV64 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy1.11 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiSnCl3 (mp-998591) | 0.6459 | 0.008 | 3 |
FeSbAs (mp-988996) | 0.4827 | 0.024 | 3 |
InBiO3 (mp-556892) | 0.6827 | 0.029 | 3 |
FeAgTe2 (mp-29659) | 0.6269 | 0.301 | 3 |
TiFeH2 (mp-1079106) | 0.6636 | 0.135 | 3 |
LiMnOF2 (mp-765319) | 0.7464 | 0.107 | 4 |
Li6AlFeO6 (mp-779415) | 0.6920 | 0.110 | 4 |
Li6AlCrO6 (mp-770562) | 0.6912 | 0.122 | 4 |
LiMnOF2 (mp-766924) | 0.6447 | 0.097 | 4 |
CoSb2 (mp-9835) | 0.2882 | 0.011 | 2 |
FeSb2 (mp-20714) | 0.1668 | 0.005 | 2 |
CoAs2 (mp-1018672) | 0.4080 | 0.019 | 2 |
P2Os (mp-2319) | 0.4446 | 0.000 | 2 |
CrSb2 (mp-22498) | 0.3628 | 0.307 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Sb |
Final Energy/Atom-5.5912 eV |
Corrected Energy-33.5474 eV
-33.5474 eV = -33.5474 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)