Final Magnetic Moment0.044 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.938 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. |
Density12.90 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 329.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 109.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 196.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 212.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 122.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 219.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 136.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 285.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 204.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 122.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 54.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 274.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 179.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 122.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 212.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 136.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 54.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 285.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 136.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 98.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 68.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 54.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 109.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 204.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 204.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 164.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 285.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 244.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 204.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 141.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 70.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 179.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 329.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 326.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 163.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 268.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 122.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 122.4 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 122.4 |
Al (mp-134) | <1 0 0> | <1 1 1> | 98.4 |
Al (mp-134) | <1 1 0> | <0 1 1> | 68.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 54.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 204.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 109.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 136.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
363 | 119 | 111 | 0 | 0 | 0 |
119 | 327 | 87 | 0 | 0 | 0 |
111 | 87 | 331 | 0 | 0 | 0 |
0 | 0 | 0 | 132 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -1.0 | -0.9 | -0.0 | -0.0 | 0.0 |
-1.0 | 3.6 | -0.6 | 0.0 | 0.0 | 0.0 |
-0.9 | -0.6 | 3.5 | 0.0 | -0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 7.6 | 0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 0.0 | 12.7 | 0.0 |
0.0 | 0.0 | -0.0 | -0.0 | 0.0 | 12.9 |
Shear Modulus GV105 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR99 GPa |
Bulk Modulus KR183 GPa |
Shear Modulus GVRH102 GPa |
Bulk Modulus KVRH183 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErSi2Rh3 (mp-8535) | 0.2459 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si Ir |
Final Energy/Atom-8.1535 eV |
Corrected Energy-97.8425 eV
Uncorrected energy = -97.8425 eV
Corrected energy = -97.8425 eV
|
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)