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-0.544 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.482 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 MauguinCmce [64] |
Hall-C 2bc 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 0.054 | 213.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 0.082 | 66.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.088 | 66.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 0.088 | 267.7 |
Si (mp-149) | <1 0 0> | <0 1 0> | 0.092 | 267.7 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.135 | 66.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 0.153 | 133.9 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 0.181 | 267.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 0.184 | 133.9 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.204 | 213.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 0.219 | 66.9 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.237 | 248.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.270 | 248.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.275 | 165.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 0.288 | 66.9 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.303 | 165.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.309 | 165.8 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.312 | 200.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.315 | 267.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 0.369 | 133.9 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.379 | 267.7 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.387 | 267.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.414 | 118.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.477 | 133.9 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.521 | 267.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 0.534 | 133.9 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.561 | 267.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.580 | 248.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.587 | 118.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.591 | 200.8 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.617 | 118.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.640 | 267.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.661 | 267.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.684 | 248.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.713 | 267.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.726 | 248.7 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 1> | 0.744 | 106.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.787 | 251.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.795 | 248.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.820 | 118.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.828 | 133.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.847 | 66.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.876 | 133.9 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 0.877 | 133.9 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.892 | 200.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.905 | 251.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.940 | 248.7 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 0.995 | 200.8 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 1.049 | 66.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 1.133 | 165.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
338 | 103 | 121 | 0 | 0 | 0 |
103 | 283 | 127 | 0 | 0 | 0 |
121 | 127 | 348 | 0 | 0 | 0 |
0 | 0 | 0 | 122 | 0 | 0 |
0 | 0 | 0 | 0 | 102 | 0 |
0 | 0 | 0 | 0 | 0 | 114 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 4.4 | -1.3 | 0 | 0 | 0 |
-0.9 | -1.3 | 3.7 | 0 | 0 | 0 |
0 | 0 | 0 | 8.2 | 0 | 0 |
0 | 0 | 0 | 0 | 9.8 | 0 |
0 | 0 | 0 | 0 | 0 | 8.8 |
Shear Modulus GV109 GPa |
Bulk Modulus KV186 GPa |
Shear Modulus GR108 GPa |
Bulk Modulus KR184 GPa |
Shear Modulus GVRH108 GPa |
Bulk Modulus KVRH185 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
20.52 | 0.00 | 0.00 |
0.00 | 19.27 | 0.00 |
0.00 | 0.00 | 20.57 |
Dielectric Tensor εij (total) |
||
---|---|---|
38.79 | 0.00 | 0.00 |
0.00 | 37.70 | 0.00 |
0.00 | 0.00 | 37.57 |
Polycrystalline dielectric constant
εpoly∞
20.12
|
Polycrystalline dielectric constant
εpoly
38.02
|
Refractive Index n4.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlSbTe2 (mp-634989) | 0.7028 | 0.352 | 3 |
FeSiGe (mp-640075) | 0.1979 | 0.150 | 3 |
FeSiGe (mp-640080) | 0.3195 | 0.167 | 3 |
FeGe2 (mp-640708) | 0.3684 | 0.064 | 2 |
Ce3Pd5 (mp-1025404) | 0.5658 | 0.000 | 2 |
Ga2Pt (mp-571406) | 0.4806 | 0.009 | 2 |
FeSi2 (mp-1714) | 0.2045 | 0.000 | 2 |
Si2Os (mp-17123) | 0.0447 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Ru_pv |
Final Energy/Atom-7.2521 eV |
Corrected Energy-174.0497 eV
-174.0497 eV = -174.0497 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)