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-2.386 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.694 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 MauguinP31m [162] |
Hall-P 3 2 |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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 0 1> | 24.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 244.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 47.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 146.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 265.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 282.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 81.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 141.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 299.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 235.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 217.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 318.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 212.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 265.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 122.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 109.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 269.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 146.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 81.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 342.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 135.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 141.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 141.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 282.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 265.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 256.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 367.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 293.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 256.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 329.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 353.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 265.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 217.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 256.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 135.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 329.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 318.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 190.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 235.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 97.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
238 | 109 | 62 | 0 | 7 | 0 |
109 | 238 | 62 | 0 | -7 | 0 |
62 | 62 | 105 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | -7 |
7 | -7 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | -7 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -2.1 | -2.1 | -0.0 | -1.5 | -0.0 |
-2.1 | 5.8 | -2.1 | 0.0 | 1.5 | 0.0 |
-2.1 | -2.1 | 12.0 | 0.0 | -0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 25.8 | -0.0 | 2.9 |
-1.5 | 1.5 | -0.0 | -0.0 | 25.8 | 0.0 |
-0.0 | 0.0 | 0.0 | 2.9 | 0.0 | 15.8 |
Shear Modulus GV52 GPa |
Bulk Modulus KV116 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR93 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy0.83 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.83 | 0.00 | 0.00 |
0.00 | 3.83 | 0.00 |
0.00 | 0.00 | 3.09 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.74 | 0.00 | -0.00 |
0.00 | 10.74 | 0.00 |
-0.00 | 0.00 | 7.90 |
Polycrystalline dielectric constant
εpoly∞
3.58
|
Polycrystalline dielectric constant
εpoly
9.79
|
Refractive Index n1.89 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
As2PdO6 (mp-1078255) | 0.0721 | 0.016 | 3 |
Hg(SbO3)2 (mp-754065) | 0.0888 | 0.000 | 3 |
Mn(AsO3)2 (mp-19409) | 0.0751 | 0.000 | 3 |
As2PdO6 (mp-6915) | 0.0595 | 0.016 | 3 |
CaTi2O6 (mp-1079825) | 0.0974 | 0.180 | 3 |
LiCaNiF6 (mp-559584) | 0.2430 | 0.000 | 4 |
LiCdCoF6 (mp-558057) | 0.2206 | 0.044 | 4 |
LiCaGaF6 (mp-12829) | 0.2461 | 0.000 | 4 |
LiCaCoF6 (mp-555529) | 0.2492 | 0.041 | 4 |
LiCaNiF6 (mp-608204) | 0.2390 | 0.000 | 4 |
Co2C (mp-22488) | 0.4869 | 0.110 | 2 |
Rb2O (mp-755459) | 0.4755 | 0.018 | 2 |
Cs2O (mp-755060) | 0.4204 | 0.071 | 2 |
CaCl2 (mp-571642) | 0.4610 | 0.001 | 2 |
GeO2 (mp-10913) | 0.4870 | 0.041 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O Ca_sv Sb |
Final Energy/Atom-6.3505 eV |
Corrected Energy-61.3682 eV
-61.3682 eV = -57.1545 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)