Final Magnetic Moment0.001 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-0.921 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density12.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPmma [51] |
Hall-P 2a 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
Mg (mp-153) | <1 0 1> | <0 1 0> | -0.012 | 150.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.014 | 203.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 0.017 | 218.6 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.028 | 207.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.031 | 129.4 |
CaF2 (mp-2741) | <1 1 1> | <0 1 1> | 0.034 | 263.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.036 | 155.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.037 | 64.7 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 0.037 | 282.3 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.038 | 310.7 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 0.040 | 123.0 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.048 | 177.6 |
GaP (mp-2490) | <1 1 1> | <0 1 1> | 0.052 | 263.5 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.055 | 273.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.055 | 341.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.056 | 177.6 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.061 | 232.3 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.074 | 310.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.080 | 142.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 0.091 | 211.3 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.091 | 52.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 0.095 | 75.3 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.095 | 131.8 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.099 | 273.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.101 | 194.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.105 | 218.6 |
C (mp-48) | <1 1 0> | <1 1 1> | 0.116 | 264.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 0.117 | 263.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.122 | 109.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.127 | 245.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.133 | 234.4 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.135 | 314.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.136 | 273.3 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.138 | 79.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 0.140 | 177.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 0.140 | 95.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.141 | 194.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.142 | 130.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.142 | 211.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.142 | 142.4 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.143 | 273.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 0.155 | 207.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.160 | 180.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.165 | 105.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.177 | 150.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.183 | 203.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.187 | 248.7 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 0.189 | 226.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.193 | 142.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.202 | 182.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
315 | 146 | 121 | -0 | -0 | 0 |
146 | 316 | 100 | -0 | 0 | 0 |
121 | 100 | 366 | -0 | -0 | 0 |
-0 | -0 | -0 | -5 | 0 | 0 |
-0 | 0 | -0 | 0 | 65 | -0 |
0 | 0 | 0 | 0 | -0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1.7 | -1 | 0 | 0 | 0 |
-1.7 | 4.1 | -0.6 | 0 | 0 | 0 |
-1 | -0.6 | 3.2 | -0.1 | 0 | 0 |
0 | 0 | -0.1 | -200.9 | 0 | 0 |
0 | 0 | 0 | 0 | 15.5 | 0 |
0 | 0 | 0 | 0 | 0 | 18.7 |
Shear Modulus GV65 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR-34 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH192 GPa |
Elastic Anisotropy-14.50 |
Poisson's Ratio0.46 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCeMg14 (mp-1099097) | 0.2969 | 0.119 | 3 |
CrFeCoNi (mp-1012640) | 0.7244 | 0.118 | 4 |
TiPd (mp-980094) | 0.1044 | 0.002 | 2 |
Mg3Bi (mp-1039198) | 0.1333 | 0.138 | 2 |
Y2Mg (mp-1094424) | 0.1390 | 0.083 | 2 |
Mg3Sn (mp-1094519) | 0.1448 | 0.094 | 2 |
Mg2Bi (mp-1038781) | 0.1347 | 0.120 | 2 |
Hg (mp-975272) | 0.6372 | 0.001 | 1 |
Tl (mp-972351) | 0.6639 | 0.000 | 1 |
Hg (mp-569360) | 0.6160 | 0.001 | 1 |
W (mp-1065340) | 0.4684 | 0.491 | 1 |
Cs (mp-1012110) | 0.5196 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Pt |
Final Energy/Atom-7.9035 eV |
Corrected Energy-31.6142 eV
-31.6142 eV = -31.6142 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)