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-0.745 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. |
Density5.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.058 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 MauguinFmmm [69] |
Hall-F 2 2 |
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] |
---|---|---|---|---|
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 0.002 | 123.1 |
BN (mp-984) | <0 0 1> | <0 1 1> | 0.011 | 246.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.020 | 300.3 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 0.020 | 123.1 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 0.023 | 123.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.028 | 192.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.036 | 181.6 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.040 | 181.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.044 | 181.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.048 | 292.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.051 | 225.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.051 | 75.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.052 | 97.6 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 0.056 | 246.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.057 | 225.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 0.061 | 123.1 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 0.061 | 123.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 0.067 | 292.7 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.070 | 300.3 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.077 | 300.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.080 | 75.1 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 0.087 | 97.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.092 | 292.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.123 | 300.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.127 | 225.2 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 0.130 | 292.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.140 | 181.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.151 | 225.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 0.170 | 292.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.175 | 225.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.184 | 225.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.189 | 181.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.194 | 181.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.195 | 225.2 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.212 | 181.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.213 | 225.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.217 | 165.4 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.225 | 292.7 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.227 | 292.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.228 | 300.3 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 0.230 | 181.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.270 | 300.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.272 | 225.2 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.275 | 181.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.275 | 225.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.280 | 225.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.280 | 181.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.287 | 225.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.288 | 225.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.298 | 225.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
45 | 8 | 21 | 0 | 0 | 0 |
8 | 12 | 7 | 0 | 0 | 0 |
21 | 7 | 42 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.5 | -12.6 | -13.1 | 0 | 0 | 0 |
-12.6 | 100.6 | -9.9 | 0 | 0 | 0 |
-13.1 | -9.9 | 31.8 | 0 | 0 | 0 |
0 | 0 | 0 | 179.2 | 0 | 0 |
0 | 0 | 0 | 0 | 108.6 | 0 |
0 | 0 | 0 | 0 | 0 | 1046.1 |
Shear Modulus GV7 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR11 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy7.51 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2Ni3Se4 (mp-18691) | 0.1733 | 0.000 | 3 |
Cs2Pt3S4 (mp-13992) | 0.2814 | 0.000 | 3 |
Rb2Ni3S4 (mp-1079718) | 0.2590 | 0.000 | 3 |
K2Ni3S4 (mp-17228) | 0.2275 | 0.000 | 3 |
Rb2Pd3S4 (mp-11695) | 0.2034 | 0.002 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Pd Se |
Final Energy/Atom-4.2208 eV |
Corrected Energy-37.9874 eV
-37.9874 eV = -37.9874 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)