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-0.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density17.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbPt3 |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.015 | 52.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.016 | 264.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.022 | 264.6 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 0.023 | 110.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.032 | 264.6 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.032 | 249.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.037 | 317.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.038 | 305.2 |
C (mp-48) | <1 0 1> | <0 1 1> | 0.053 | 160.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.053 | 139.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 0.056 | 182.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.057 | 317.5 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 0.070 | 228.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 0.071 | 228.5 |
InSb (mp-20012) | <1 1 1> | <0 1 0> | 0.071 | 228.5 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.089 | 236.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.093 | 314.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.093 | 64.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 0.099 | 267.3 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.107 | 138.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.116 | 64.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.120 | 305.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.127 | 249.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.136 | 360.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.138 | 360.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.148 | 194.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 0.149 | 213.8 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.151 | 228.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.159 | 360.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.170 | 228.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.181 | 194.2 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 0.188 | 330.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.189 | 194.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.191 | 317.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 -1> | 0.194 | 220.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.197 | 194.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 0.205 | 267.3 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.215 | 182.8 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.219 | 192.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.220 | 222.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.220 | 319.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.288 | 52.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 0.288 | 330.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.297 | 64.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 -1> | 0.305 | 143.1 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 0.333 | 143.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.382 | 83.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.393 | 320.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.405 | 360.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.411 | 64.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
414 | 156 | 176 | 0 | 4 | 0 |
156 | 426 | 173 | 0 | 11 | 0 |
176 | 173 | 399 | 0 | -14 | 0 |
0 | 0 | 0 | 104 | 0 | 10 |
4 | 11 | -14 | 0 | 91 | 0 |
0 | 0 | 0 | 10 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.7 | -1.1 | 0 | -0.2 | 0 |
-0.7 | 3 | -1 | 0 | -0.5 | 0 |
-1.1 | -1 | 3.5 | 0 | 0.7 | 0 |
0 | 0 | 0 | 9.7 | 0 | -1.3 |
-0.2 | -0.5 | 0.7 | 0 | 11.2 | 0 |
0 | 0 | 0 | -1.3 | 0 | 13.8 |
Shear Modulus GV103 GPa |
Bulk Modulus KV250 GPa |
Shear Modulus GR98 GPa |
Bulk Modulus KR250 GPa |
Shear Modulus GVRH100 GPa |
Bulk Modulus KVRH250 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.1654 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1816 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.2335 | 0.193 | 4 |
UPd3 (mp-30841) | 0.1113 | 0.000 | 2 |
Al5W (mp-30337) | 0.1175 | 0.000 | 2 |
NbPd3 (mp-669692) | 0.0546 | 0.000 | 2 |
TaPt3 (mp-567638) | 0.0443 | 0.000 | 2 |
MgAu3 (mp-570017) | 0.1084 | 0.021 | 2 |
Kr (mp-976347) | 0.1728 | 0.001 | 1 |
Si (mp-1094057) | 0.1609 | 0.516 | 1 |
Tm (mp-1018122) | 0.1784 | 0.000 | 1 |
Lu (mp-973571) | 0.1726 | 0.001 | 1 |
Mg (mp-1094122) | 0.1684 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Pt |
Final Energy/Atom-7.7230 eV |
Corrected Energy-123.5687 eV
-123.5687 eV = -123.5687 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)