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-2.355 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. |
Density6.64 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.000 | 222.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.006 | 64.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.013 | 289.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.013 | 32.2 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.015 | 222.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.019 | 181.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.019 | 222.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.022 | 222.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.022 | 160.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.023 | 181.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.036 | 289.4 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.038 | 55.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.038 | 64.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.041 | 45.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.047 | 272.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.048 | 32.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.073 | 225.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.073 | 167.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.074 | 225.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.075 | 318.3 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.076 | 91.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.078 | 257.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.082 | 45.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.089 | 257.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.089 | 225.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.092 | 289.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.097 | 32.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.106 | 318.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.114 | 257.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.115 | 334.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.119 | 64.3 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.123 | 318.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.127 | 272.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.131 | 136.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.133 | 96.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.136 | 222.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.157 | 45.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.162 | 128.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.166 | 128.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.173 | 272.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.174 | 167.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.175 | 160.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.183 | 96.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.186 | 32.2 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.207 | 181.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.210 | 257.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.215 | 289.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.216 | 222.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.222 | 160.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.225 | 278.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
219 | 26 | 26 | 0 | 0 | 0 |
26 | 219 | 26 | 0 | 0 | 0 |
26 | 26 | 219 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 4.7 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | 49.3 | 0 | 0 |
0 | 0 | 0 | 0 | 49.3 | 0 |
0 | 0 | 0 | 0 | 0 | 49.3 |
Shear Modulus GV51 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy3.57 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
LaAs (mp-708) | 0.0000 | 0.000 | 2 |
PrAs (mp-10622) | 0.0000 | 0.000 | 2 |
ThGe (mp-1093) | 0.0000 | 0.000 | 2 |
CeAs (mp-2748) | 0.0000 | 0.000 | 2 |
UBi (mp-22886) | 0.0000 | 0.189 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 S |
Final Energy/Atom-6.4503 eV |
Corrected Energy-13.5641 eV
-13.5641 eV = -12.9007 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)
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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)