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-0.336 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. |
Density5.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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] |
---|---|---|---|---|
C (mp-48) | <1 0 0> | <0 0 1> | 0.003 | 134.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.038 | 303.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.046 | 269.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.051 | 110.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.052 | 303.6 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.058 | 303.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 0.073 | 292.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.090 | 168.7 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 0.094 | 292.5 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.095 | 184.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.096 | 269.9 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 0.100 | 225.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.100 | 168.7 |
GaTe (mp-542812) | <0 0 1> | <1 0 -1> | 0.117 | 225.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.131 | 110.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.140 | 303.6 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.148 | 272.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 0.161 | 292.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.175 | 101.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.180 | 258.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.187 | 326.4 |
GaTe (mp-542812) | <1 0 -1> | <1 0 -1> | 0.190 | 225.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.198 | 258.0 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 0.210 | 135.3 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.210 | 269.9 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.213 | 108.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.216 | 303.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.219 | 303.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.220 | 303.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.220 | 134.9 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.225 | 295.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.225 | 272.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.229 | 183.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.230 | 303.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 0.236 | 315.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.237 | 258.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.240 | 110.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.245 | 236.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.265 | 303.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.303 | 184.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.306 | 168.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.315 | 258.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.332 | 73.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 0.339 | 225.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.341 | 36.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.342 | 73.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.345 | 303.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.348 | 212.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.357 | 212.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.357 | 258.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
255 | 104 | 56 | 0 | 12 | 0 |
104 | 251 | 81 | 0 | 18 | 0 |
56 | 81 | 289 | 0 | -9 | 0 |
0 | 0 | 0 | 121 | 0 | 19 |
12 | 18 | -9 | 0 | 109 | 0 |
0 | 0 | 0 | 19 | 0 | 119 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -1.8 | -0.4 | 0 | -0.2 | 0 |
-1.8 | 5.2 | -1.1 | 0 | -0.8 | 0 |
-0.4 | -1.1 | 3.9 | 0 | 0.6 | 0 |
0 | 0 | 0 | 8.4 | 0 | -1.3 |
-0.2 | -0.8 | 0.6 | 0 | 9.4 | 0 |
0 | 0 | 0 | -1.3 | 0 | 8.6 |
Shear Modulus GV107 GPa |
Bulk Modulus KV142 GPa |
Shear Modulus GR101 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al3Mo (mp-571247) | 0.4658 | 0.008 | 2 |
MgSi (mp-1073733) | 0.4590 | 0.266 | 2 |
LaMg (mp-1094166) | 0.4982 | 0.129 | 2 |
ZrSn (mp-1094269) | 0.5003 | 0.264 | 2 |
MgZn (mp-1094445) | 0.4987 | 0.076 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Mo_pv |
Final Energy/Atom-6.0177 eV |
Corrected Energy-66.1948 eV
-66.1948 eV = -66.1948 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)