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-0.446 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density10.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2Pd5 + SbPd |
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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.013 | 139.3 |
TiO2 (mp-390) | <1 0 1> | <0 1 1> | 0.017 | 198.5 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.019 | 184.5 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.030 | 316.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.050 | 219.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.066 | 194.9 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.067 | 121.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.070 | 219.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 0.073 | 66.2 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.075 | 73.1 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.084 | 121.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.087 | 121.8 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.092 | 194.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.101 | 246.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.111 | 184.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.111 | 121.8 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.121 | 194.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.135 | 121.8 |
C (mp-48) | <1 0 1> | <0 1 0> | 0.143 | 316.8 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 0.147 | 268.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.151 | 341.1 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.151 | 316.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.152 | 316.8 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.152 | 194.9 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.153 | 24.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.161 | 341.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.165 | 268.0 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.175 | 268.0 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.179 | 121.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.181 | 365.5 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.184 | 127.3 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 0.186 | 198.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 0.186 | 341.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.188 | 264.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 0.189 | 330.8 |
Au (mp-81) | <1 1 0> | <0 1 1> | 0.192 | 198.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.193 | 170.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.201 | 194.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.202 | 243.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.216 | 307.6 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 0.219 | 264.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 0.232 | 341.1 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.233 | 121.8 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 0.237 | 264.6 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 0.241 | 139.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.245 | 184.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.259 | 268.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.260 | 121.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 0.272 | 330.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.277 | 139.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
208 | 105 | 108 | 0 | 0 | 0 |
105 | 197 | 108 | 0 | 0 | 0 |
108 | 108 | 131 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.6 | -1.3 | -6 | 0 | 0 | 0 |
-1.3 | 9.4 | -6.7 | 0 | 0 | 0 |
-6 | -6.7 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 22.5 | 0 | 0 |
0 | 0 | 0 | 0 | 21.6 | 0 |
0 | 0 | 0 | 0 | 0 | 24.6 |
Shear Modulus GV41 GPa |
Bulk Modulus KV131 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR123 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce5(In2Pt)2 (mp-670677) | 0.7378 | 0.000 | 3 |
TiFeSi (mp-8648) | 0.7334 | 0.000 | 3 |
Ba6Pr3I19 (mp-570423) | 0.6893 | 0.000 | 3 |
TiSiRu (mp-11560) | 0.7074 | 0.000 | 3 |
Ti20(Sb3Se)3 (mp-530251) | 0.7050 | 0.009 | 3 |
AsPd2 (mp-8073) | 0.2745 | 0.000 | 2 |
GaAu2 (mp-30380) | 0.2787 | 0.018 | 2 |
AlAu2 (mp-30550) | 0.5833 | 0.004 | 2 |
Mg9Si5 (mp-1074026) | 0.6154 | 0.249 | 2 |
Mg4Si3 (mp-1074288) | 0.6305 | 0.136 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Pd |
Final Energy/Atom-5.2732 eV |
Corrected Energy-63.2790 eV
-63.2790 eV = -63.2790 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)