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-0.293 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. |
Density7.35 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*
|
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] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.016 | 95.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.017 | 316.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.024 | 269.0 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 0.025 | 235.7 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.037 | 192.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.037 | 257.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.038 | 175.6 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.039 | 140.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.040 | 105.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 0.041 | 140.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.042 | 78.6 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 0.051 | 258.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 0.059 | 140.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.066 | 321.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.068 | 285.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.069 | 285.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 0.073 | 281.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.075 | 285.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.077 | 285.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.080 | 190.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.089 | 215.2 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.092 | 161.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 0.104 | 281.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.113 | 285.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.114 | 281.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.114 | 321.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.118 | 215.2 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.130 | 203.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.131 | 321.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.135 | 161.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.135 | 105.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.137 | 269.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 0.141 | 281.0 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.142 | 257.0 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.145 | 269.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.147 | 235.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.160 | 215.2 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.162 | 269.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.169 | 269.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.173 | 269.0 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.175 | 245.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.176 | 235.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.184 | 235.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.186 | 245.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.187 | 210.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.193 | 192.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.198 | 210.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.201 | 269.0 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.209 | 203.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.210 | 235.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | 49 | 46 | 0 | 0 | 0 |
49 | 89 | 28 | 0 | 0 | 0 |
46 | 28 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
36.5 | -16.7 | -11 | 0 | 0 | 0 |
-16.7 | 19.9 | 1.9 | 0 | 0 | 0 |
-11 | 1.9 | 13.2 | 0 | 0 | 0 |
0 | 0 | 0 | 40.7 | 0 | 0 |
0 | 0 | 0 | 0 | 26.3 | 0 |
0 | 0 | 0 | 0 | 0 | 43.8 |
Shear Modulus GV26 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR55 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy1.29 |
Poisson's Ratio0.31 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cd |
Final Energy/Atom-2.6018 eV |
Corrected Energy-20.8146 eV
-20.8146 eV = -20.8146 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)