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-0.792 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. |
Density9.26 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 MauguinPbam [55] |
Hall-P 2 2ab |
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] |
---|---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.008 | 57.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.008 | 285.5 |
GaTe (mp-542812) | <1 0 1> | <0 1 1> | 0.023 | 97.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.026 | 71.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.034 | 228.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 0.041 | 48.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.051 | 228.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.065 | 44.8 |
Au (mp-81) | <1 1 0> | <0 1 1> | 0.070 | 48.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 0.071 | 174.0 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.075 | 304.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.076 | 228.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.077 | 89.7 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 0.078 | 156.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.079 | 89.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.084 | 285.5 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.085 | 306.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.087 | 156.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.098 | 67.2 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 0.099 | 146.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.113 | 61.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.113 | 171.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.116 | 201.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.124 | 67.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.128 | 184.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.132 | 201.7 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.137 | 184.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.138 | 171.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 0.142 | 304.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.144 | 306.7 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.145 | 184.0 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 0.152 | 174.0 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.153 | 245.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.162 | 112.1 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 0.173 | 245.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 0.178 | 146.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 0.187 | 306.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.192 | 300.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.197 | 285.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.199 | 171.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.201 | 57.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.210 | 89.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.213 | 287.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.214 | 114.2 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 0.227 | 304.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.228 | 67.2 |
Au (mp-81) | <1 1 1> | <0 1 1> | 0.234 | 244.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 0.240 | 174.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.245 | 67.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.251 | 228.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
324 | 130 | 162 | 0 | 0 | 0 |
130 | 316 | 178 | 0 | 0 | 0 |
162 | 178 | 265 | 0 | 0 | 0 |
0 | 0 | 0 | 90 | 0 | 0 |
0 | 0 | 0 | 0 | 91 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -0.5 | -2.4 | 0 | 0 | 0 |
-0.5 | 5.1 | -3.2 | 0 | 0 | 0 |
-2.4 | -3.2 | 7.4 | 0 | 0 | 0 |
0 | 0 | 0 | 11.1 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 21.2 |
Shear Modulus GV75 GPa |
Bulk Modulus KV205 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR205 GPa |
Shear Modulus GVRH71 GPa |
Bulk Modulus KVRH205 GPa |
Elastic Anisotropy0.53 |
Poisson's Ratio0.34 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Rh_pv |
Final Energy/Atom-8.3394 eV |
Corrected Energy-133.4301 eV
-133.4301 eV = -133.4301 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)