Final Magnetic Moment0.001 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-0.557 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. |
Density4.08 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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) | <0 1 0> | <0 0 1> | 0.004 | 250.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.014 | 102.3 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.021 | 120.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.023 | 120.0 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.025 | 240.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.026 | 322.9 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 0.033 | 242.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.034 | 188.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 0.040 | 296.0 |
Si (mp-149) | <1 1 0> | <0 1 0> | 0.041 | 296.0 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.053 | 188.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 0.057 | 296.0 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 0.059 | 250.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.060 | 134.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.062 | 242.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.063 | 105.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.066 | 188.1 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.071 | 296.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.074 | 313.5 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 0.082 | 188.4 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.086 | 120.0 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 0.098 | 188.4 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 0.105 | 161.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.106 | 313.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.107 | 242.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.109 | 242.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.113 | 242.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.120 | 80.7 |
C (mp-48) | <1 1 0> | <0 1 0> | 0.137 | 296.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.139 | 215.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.139 | 322.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.142 | 188.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.143 | 120.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.149 | 250.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.151 | 80.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.156 | 80.7 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 0.160 | 322.9 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 0.161 | 161.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.168 | 240.0 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 0.169 | 296.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 0.173 | 68.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 0.177 | 322.9 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 0.181 | 313.5 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 0.182 | 272.9 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.184 | 242.2 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 0.184 | 272.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.186 | 322.9 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.187 | 322.9 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 0.212 | 204.7 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.213 | 188.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
142 | 56 | 68 | 0 | 0 | 0 |
56 | 184 | 44 | 0 | 0 | 0 |
68 | 44 | 173 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -2.1 | -3.2 | 0 | 0 | 0 |
-2.1 | 6.2 | -0.7 | 0 | 0 | 0 |
-3.2 | -0.7 | 7.2 | 0 | 0 | 0 |
0 | 0 | 0 | 15.4 | 0 | 0 |
0 | 0 | 0 | 0 | 12.7 | 0 |
0 | 0 | 0 | 0 | 0 | 20.3 |
Shear Modulus GV61 GPa |
Bulk Modulus KV93 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.24 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al Ni_pv |
Final Energy/Atom-5.0952 eV |
Corrected Energy-61.1418 eV
-61.1418 eV = -61.1418 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)