Final Magnetic Moment0.002 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-0.148 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density9.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi5Sb2 + Ni |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <0 1 0> | <1 1 1> | 0.002 | 306.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.012 | 165.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.017 | 311.1 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.022 | 67.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 0.028 | 306.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.030 | 72.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.031 | 165.2 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.035 | 350.0 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.041 | 175.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.044 | 165.2 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.044 | 90.0 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.051 | 330.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 0.053 | 267.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.053 | 165.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.063 | 248.3 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.064 | 155.2 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 0.069 | 178.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.070 | 191.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.074 | 67.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.080 | 67.5 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.080 | 148.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.081 | 155.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.085 | 314.5 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.086 | 175.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.092 | 48.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.106 | 311.1 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.108 | 33.0 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.113 | 33.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.115 | 124.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.115 | 33.0 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 0.115 | 297.3 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 0.117 | 270.0 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 0.119 | 178.4 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.119 | 155.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.124 | 311.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.126 | 213.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 0.128 | 270.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.129 | 66.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.130 | 77.8 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.131 | 96.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.132 | 231.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.141 | 165.2 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 0.155 | 99.1 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.161 | 198.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.162 | 112.5 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.168 | 248.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.169 | 233.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.176 | 213.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.184 | 72.6 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 0.186 | 252.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
223 | 140 | 125 | 0 | 0 | 0 |
140 | 241 | 122 | 0 | 0 | 0 |
125 | 122 | 249 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8 | -3.5 | -2.3 | 0 | 0 | 0 |
-3.5 | 7 | -1.7 | 0 | 0 | 0 |
-2.3 | -1.7 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 17.9 | 0 | 0 |
0 | 0 | 0 | 0 | 30.5 | 0 |
0 | 0 | 0 | 0 | 0 | 17.5 |
Shear Modulus GV51 GPa |
Bulk Modulus KV165 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR165 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH165 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2619 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1032 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3560 | 0.193 | 4 |
SmEr3 (mp-978927) | 0.0482 | 0.014 | 2 |
PmHo3 (mp-984754) | 0.0480 | 0.018 | 2 |
LiTb3 (mp-972125) | 0.0478 | 0.191 | 2 |
NdHo3 (mp-973685) | 0.0478 | 0.019 | 2 |
ReRh3 (mp-867865) | 0.0506 | 0.000 | 2 |
Pr (mp-1059256) | 0.0750 | 0.029 | 1 |
Y (mp-1059189) | 0.0651 | 0.003 | 1 |
Tb (mp-18) | 0.0799 | 0.019 | 1 |
Sc (mp-67) | 0.0756 | 0.000 | 1 |
Ca (mp-1064227) | 0.0816 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Sb |
Final Energy/Atom-5.5154 eV |
Corrected Energy-44.1234 eV
-44.1234 eV = -44.1234 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)