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-2.464 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. |
Density5.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.744 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 0.007 | 137.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.010 | 130.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.022 | 89.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.028 | 230.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 0.033 | 137.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.052 | 297.2 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 0.057 | 206.1 |
NaCl (mp-22862) | <1 1 0> | <0 1 1> | 0.059 | 137.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.059 | 208.1 |
ZnO (mp-2133) | <1 1 0> | <0 1 1> | 0.064 | 274.8 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 0.070 | 206.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 0.071 | 68.7 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.075 | 119.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.077 | 148.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.103 | 115.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.106 | 230.6 |
Al (mp-134) | <1 1 0> | <0 1 1> | 0.106 | 68.7 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 0.120 | 206.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.128 | 178.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.129 | 327.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.130 | 297.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 0.130 | 137.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.138 | 115.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.142 | 261.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.142 | 130.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.147 | 119.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.152 | 118.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.155 | 237.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.161 | 178.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.162 | 297.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.167 | 327.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.169 | 237.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.169 | 247.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.191 | 327.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.194 | 261.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 0.196 | 274.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 0.200 | 68.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.212 | 208.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.214 | 237.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 0.224 | 274.8 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 0.225 | 274.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.231 | 118.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.234 | 261.7 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.239 | 130.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.250 | 89.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.273 | 178.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.284 | 247.8 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 0.284 | 309.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.285 | 230.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.285 | 356.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
107 | 58 | 53 | 0 | 0 | 0 |
58 | 116 | 50 | 0 | 0 | 0 |
53 | 50 | 147 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.9 | -5.7 | -3.1 | 0 | 0 | 0 |
-5.7 | 12.4 | -2.2 | 0 | 0 | 0 |
-3.1 | -2.2 | 8.7 | 0 | 0 | 0 |
0 | 0 | 0 | 27.6 | 0 | 0 |
0 | 0 | 0 | 0 | 24.2 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Shear Modulus GV37 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y6AgTe2 (mp-642238) | 0.7146 | 0.000 | 3 |
Hf2N2O (mp-752754) | 0.4790 | 0.107 | 3 |
CeDyS3 (mp-20775) | 0.1211 | 0.000 | 3 |
K2BiF5 (mp-561290) | 0.6949 | 0.000 | 3 |
Ba2LaI7 (mp-772158) | 0.6919 | 0.054 | 3 |
La2S3 (mp-7475) | 0.0897 | 0.000 | 2 |
Dy2S3 (mp-8850) | 0.0755 | 0.006 | 2 |
Pr2S3 (mp-15179) | 0.0570 | 0.000 | 2 |
Ce2S3 (mp-20973) | 0.2582 | 0.000 | 2 |
Nd2S3 (mp-438) | 0.0508 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 S |
Final Energy/Atom-6.4348 eV |
Corrected Energy-136.6575 eV
-136.6575 eV = -128.6960 eV (uncorrected energy) - 7.9615 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)