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-0.498 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. |
Density4.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.833 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 MauguinC2/m [12] |
Hall-C 2y |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.002 | 302.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.003 | 251.9 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.005 | 151.1 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.010 | 302.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.013 | 251.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.013 | 201.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.015 | 251.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.017 | 201.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.018 | 267.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 0.025 | 178.5 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.025 | 267.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.026 | 251.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.028 | 302.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.030 | 302.3 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.031 | 255.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.031 | 251.9 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.032 | 255.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.040 | 251.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.045 | 255.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.048 | 201.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.054 | 251.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.056 | 302.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.058 | 267.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.063 | 251.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.063 | 251.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.066 | 200.7 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.075 | 267.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.075 | 302.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.075 | 251.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.075 | 302.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.077 | 170.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.078 | 302.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.082 | 255.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.082 | 267.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.086 | 267.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.086 | 302.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.090 | 251.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.092 | 302.3 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.101 | 200.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.101 | 201.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.103 | 251.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.109 | 170.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 0.111 | 186.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.112 | 251.9 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.113 | 267.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 0.115 | 178.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.124 | 251.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.134 | 267.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.136 | 251.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.140 | 251.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
12 | 5 | 6 | 0 | -2 | 0 |
5 | 26 | 8 | 0 | -3 | 0 |
6 | 8 | 20 | 0 | -2 | 0 |
0 | 0 | 0 | 2 | 0 | -4 |
-2 | -3 | -2 | 0 | 9 | 0 |
0 | 0 | 0 | -4 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
99.6 | -10.2 | -24.9 | 0 | 7.7 | 0 |
-10.2 | 45 | -13.6 | 0 | 8.4 | 0 |
-24.9 | -13.6 | 64 | 0 | 6.2 | 0 |
0 | 0 | 0 | -765.3 | 0 | -798.9 |
7.7 | 8.4 | 6.2 | 0 | 112.3 | 0 |
0 | 0 | 0 | -798.9 | 0 | -537.7 |
Shear Modulus GV6 GPa |
Bulk Modulus KV11 GPa |
Shear Modulus GR-6 GPa |
Bulk Modulus KR9 GPa |
Shear Modulus GVRH-0 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy-9.62 |
Poisson's Ratio0.51 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d I |
Final Energy/Atom-2.8446 eV |
Corrected Energy-25.6013 eV
-25.6013 eV = -25.6013 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)