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-1.463 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.232 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 0.002 | 183.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.005 | 229.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.007 | 260.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 0.010 | 105.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.013 | 288.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.014 | 97.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.014 | 130.0 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.017 | 260.1 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.019 | 230.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.021 | 191.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.021 | 227.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.023 | 288.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 0.027 | 140.8 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.028 | 238.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.029 | 288.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.029 | 191.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.029 | 97.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.029 | 195.1 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.030 | 230.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.031 | 238.1 |
BN (mp-984) | <1 0 0> | <0 1 1> | 0.031 | 151.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.033 | 191.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.035 | 325.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 0.035 | 246.5 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.041 | 267.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.043 | 288.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.045 | 153.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 -1> | 0.047 | 176.1 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.047 | 191.3 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.048 | 288.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 0.048 | 176.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 -1> | 0.049 | 176.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 -1> | 0.051 | 236.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 -1> | 0.051 | 236.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.053 | 130.0 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 0.058 | 246.5 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.063 | 61.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.065 | 267.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.067 | 357.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.069 | 61.1 |
Mg (mp-153) | <1 0 0> | <1 1 -1> | 0.070 | 118.5 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.071 | 326.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.071 | 137.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 0.072 | 211.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.073 | 114.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.076 | 238.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.076 | 97.5 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 0.076 | 118.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 0.077 | 288.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.078 | 326.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 3 | -0 | 0 | 0 | 0 |
3 | 141 | 16 | 0 | -0 | 0 |
-0 | 16 | 85 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | -0 |
0 | -0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | -0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
120.8 | -3.1 | 0.8 | 0 | -29.4 | 0 |
-3.1 | 7.3 | -1.4 | 0 | 2.8 | 0 |
0.8 | -1.4 | 12 | 0 | -5 | 0 |
0 | 0 | 0 | 36 | 0 | 1.5 |
-29.4 | 2.8 | -5 | 0 | 1096.7 | 0 |
0 | 0 | 0 | 1.5 | 0 | 656 |
Shear Modulus GV20 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy38.45 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.95 | 0.00 | -0.00 |
0.00 | 15.32 | 0.00 |
-0.00 | 0.00 | 9.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.10 | 0.00 | -0.01 |
0.00 | 27.53 | 0.00 |
-0.01 | 0.00 | 11.25 |
Polycrystalline dielectric constant
εpoly∞
10.04
|
Polycrystalline dielectric constant
εpoly
14.62
|
Refractive Index n3.17 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Yb2MnS4 (mp-675252) | 0.6798 | 0.282 | 3 |
BaCaI4 (mp-859135) | 0.6671 | 0.092 | 3 |
Rb4Cl2O (mp-38099) | 0.6814 | 0.046 | 3 |
ZrGeTe4 (mp-13542) | 0.6897 | 0.000 | 3 |
K(USe3)2 (mp-12414) | 0.6813 | 0.000 | 3 |
SmMnSbO (mp-510488) | 0.7494 | 0.090 | 4 |
HfS3 (mp-9922) | 0.1819 | 0.000 | 2 |
USe3 (mp-9429) | 0.3130 | 0.018 | 2 |
HfSe3 (mp-15622) | 0.2173 | 0.000 | 2 |
ZrS3 (mp-9921) | 0.2142 | 0.000 | 2 |
ZrSe3 (mp-1683) | 0.2156 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv S |
Final Energy/Atom-6.0414 eV |
Corrected Energy-52.3120 eV
-52.3120 eV = -48.3313 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)
|
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)