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-1.458 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. |
Density4.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.375 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.001 | 53.9 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 0.002 | 127.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 0.003 | 127.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 -1> | 0.004 | 163.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 -1> | 0.005 | 163.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 0.006 | 228.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.008 | 137.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.010 | 167.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.010 | 53.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 -1> | 0.010 | 163.5 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 0.012 | 142.9 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 1 1> | 0.012 | 157.1 |
SiC (mp-8062) | <1 1 0> | <1 1 -1> | 0.013 | 163.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 0.014 | 163.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.014 | 196.3 |
C (mp-48) | <1 1 0> | <0 1 0> | 0.015 | 200.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 -1> | 0.015 | 127.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.016 | 30.5 |
TeO2 (mp-2125) | <1 1 1> | <1 0 -1> | 0.019 | 206.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 -1> | 0.021 | 163.5 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 0.021 | 174.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 -1> | 0.024 | 163.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 0.024 | 31.8 |
WSe2 (mp-1821) | <1 1 0> | <1 0 -1> | 0.025 | 174.9 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 0.026 | 174.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | 0.027 | 157.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.028 | 167.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.028 | 106.6 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 0.029 | 163.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.030 | 121.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.031 | 157.1 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.033 | 319.9 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.036 | 152.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.037 | 258.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 0.037 | 95.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 -1> | 0.040 | 196.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 0.044 | 47.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.049 | 171.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 0.051 | 143.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.053 | 30.5 |
GaP (mp-2490) | <1 1 0> | <1 0 -1> | 0.057 | 127.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 0.060 | 31.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 0.062 | 228.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.062 | 85.7 |
C (mp-48) | <0 0 1> | <1 1 -1> | 0.063 | 130.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.064 | 76.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.066 | 60.9 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 0.067 | 302.1 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.067 | 228.5 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.067 | 356.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
72 | 41 | 51 | 0 | -3 | 0 |
41 | 328 | 58 | 0 | 22 | 0 |
51 | 58 | 162 | 0 | 30 | 0 |
0 | 0 | 0 | 40 | 0 | 15 |
-3 | 22 | 30 | 0 | 36 | 0 |
0 | 0 | 0 | 15 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.2 | -1.9 | -7.8 | 0 | 9.7 | 0 |
-1.9 | 3.5 | -0.3 | 0 | -2.1 | 0 |
-7.8 | -0.3 | 10.5 | 0 | -9.3 | 0 |
0 | 0 | 0 | 29.5 | 0 | -13 |
9.7 | -2.1 | -9.3 | 0 | 37.3 | 0 |
0 | 0 | 0 | -13 | 0 | 35.6 |
Shear Modulus GV49 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH81 GPa |
Elastic Anisotropy3.49 |
Poisson's Ratio0.29 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.74 | -0.00 | 1.91 |
-0.00 | 12.37 | -0.00 |
1.91 | -0.00 | 7.55 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.69 | -0.00 | 1.72 |
-0.00 | 27.77 | -0.00 |
1.72 | -0.00 | 14.56 |
Polycrystalline dielectric constant
εpoly∞
8.22
|
Polycrystalline dielectric constant
εpoly
17.01
|
Refractive Index n2.87 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaAuO2 (mp-997089) | 0.3001 | 0.000 | 3 |
NaCuO2 (mp-997041) | 0.5269 | 0.000 | 3 |
LiAgO2 (mp-996992) | 0.3325 | 0.022 | 3 |
NaAuO2 (mp-20343) | 0.5183 | 0.026 | 3 |
NaAgO2 (mp-754326) | 0.2483 | 0.000 | 3 |
Li3Cu4NiO8 (mp-770350) | 0.5008 | 0.046 | 4 |
Li3Cr(CuO2)4 (mp-769804) | 0.5984 | 0.032 | 4 |
Li4Fe(OF)2 (mp-764561) | 0.6147 | 0.092 | 4 |
Li5VO4F (mp-765359) | 0.6325 | 0.046 | 4 |
Li5Nb2Cu3O10 (mp-755312) | 0.5341 | 0.076 | 4 |
Ti7O8 (mp-779692) | 0.6792 | 0.116 | 2 |
Fe3O4 (mp-18731) | 0.7243 | 0.109 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv O |
Final Energy/Atom-5.0831 eV |
Corrected Energy-21.7370 eV
-21.7370 eV = -20.3324 eV (uncorrected energy) - 1.4046 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)