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-0.101 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. |
Density8.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.317 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] |
---|---|---|---|---|
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.001 | 106.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.002 | 178.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.003 | 169.2 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.005 | 249.3 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.006 | 314.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.006 | 106.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.006 | 48.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.007 | 138.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.007 | 284.9 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 0.007 | 249.3 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 0> | 0.009 | 256.7 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.009 | 314.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 0.010 | 277.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 -1> | 0.013 | 189.5 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.013 | 297.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.013 | 142.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 0.013 | 237.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 0.014 | 178.4 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 0.014 | 320.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.017 | 120.9 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 0.018 | 320.9 |
WSe2 (mp-1821) | <1 0 0> | <1 0 -1> | 0.019 | 151.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.022 | 178.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 0.022 | 249.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.025 | 297.3 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 0.026 | 76.2 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.027 | 297.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.028 | 138.6 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 0.028 | 303.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 1> | 0.030 | 228.5 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.030 | 297.3 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.031 | 228.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 0.032 | 113.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 1> | 0.033 | 76.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.034 | 190.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.034 | 169.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.035 | 217.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.035 | 297.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.038 | 217.5 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.040 | 228.5 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.041 | 333.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.041 | 217.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.041 | 118.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.042 | 217.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.042 | 320.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.042 | 178.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 -1> | 0.042 | 341.2 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.050 | 241.7 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.053 | 314.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 0.054 | 227.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 3 | 4 | 0 | -0 | 0 |
3 | 73 | 11 | 0 | 2 | 0 |
4 | 11 | 26 | 0 | -2 | 0 |
0 | 0 | 0 | 9 | 0 | 1 |
-0 | 2 | -2 | 0 | 4 | 0 |
0 | 0 | 0 | 1 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
389.6 | -8.5 | -62.8 | 0 | 3.3 | 0 |
-8.5 | 15.1 | -5.2 | 0 | -7.9 | 0 |
-62.8 | -5.2 | 52.4 | 0 | 17.2 | 0 |
0 | 0 | 0 | 126.8 | 0 | -113 |
3.3 | -7.9 | 17.2 | 0 | 232.7 | 0 |
0 | 0 | 0 | -113 | 0 | 839.8 |
Shear Modulus GV9 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy15.00 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.20 | 0.00 | 1.64 |
0.00 | 15.40 | 0.00 |
1.64 | 0.00 | 10.68 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.26 | 0.00 | 1.67 |
0.00 | 16.80 | 0.00 |
1.67 | 0.00 | 10.81 |
Polycrystalline dielectric constant
εpoly∞
10.76
|
Polycrystalline dielectric constant
εpoly
11.29
|
Refractive Index n3.28 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgHgO2 (mp-997001) | 0.7155 | 0.034 | 3 |
CuHgO2 (mp-996973) | 0.7151 | 0.043 | 3 |
C3N (mp-1014298) | 0.6977 | 1.791 | 2 |
AuSe (mp-570325) | 0.6839 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Au Se |
Final Energy/Atom-3.4858 eV |
Corrected Energy-13.9431 eV
-13.9431 eV = -13.9431 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)