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-1.869 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.416 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 122.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 236.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 26.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 143.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 258.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 172.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 52.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 227.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 155.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 107.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 157.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 258.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 251.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 209.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 183.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 143.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 323.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 341.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 251.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 251.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 107.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 209.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 323.5 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 179.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 98.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 341.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 288.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 288.6 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 251.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 272.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 221.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 221.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 172.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 131.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 209.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 78.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 318.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 24.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 183.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 172.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 209.9 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 209.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
254 | 116 | 65 | 0 | -2 | 0 |
116 | 254 | 65 | 0 | 2 | 0 |
65 | 65 | 120 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 2 |
-2 | 2 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 2 | 0 | 69 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -2 | -1.8 | 0 | 0.5 | 0 |
-2 | 5.3 | -1.8 | 0 | -0.5 | 0 |
-1.8 | -1.8 | 10.3 | 0 | 0 | 0 |
0 | 0 | 0 | 29.3 | 0 | -0.9 |
0.5 | -0.5 | 0 | 0 | 29.3 | 0 |
0 | 0 | 0 | -0.9 | 0 | 14.6 |
Shear Modulus GV53 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR103 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH114 GPa |
Elastic Anisotropy0.95 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.46 | -0.00 | 0.00 |
-0.00 | 4.46 | 0.00 |
0.00 | 0.00 | 3.82 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.66 | -0.00 | -0.00 |
-0.00 | 11.66 | 0.00 |
-0.00 | 0.00 | 10.54 |
Polycrystalline dielectric constant
εpoly∞
4.24
|
Polycrystalline dielectric constant
εpoly
11.29
|
Refractive Index n2.06 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co(AsO3)2 (mp-561562) | 0.1235 | 0.000 | 3 |
Hg(SbO3)2 (mp-754065) | 0.1281 | 0.000 | 3 |
Ni(AsO3)2 (mp-19384) | 0.1252 | 0.000 | 3 |
Co(AsO3)2 (mp-19292) | 0.1224 | 0.000 | 3 |
Ti2CdO6 (mp-1079829) | 0.1071 | 0.169 | 3 |
LiGaPdF6 (mp-9245) | 0.2843 | 0.007 | 4 |
LiCaCrF6 (mp-565468) | 0.3132 | 0.000 | 4 |
LiCdCoF6 (mp-558057) | 0.2513 | 0.044 | 4 |
LiCaGaF6 (mp-12829) | 0.3168 | 0.000 | 4 |
LiCaNiF6 (mp-608204) | 0.3169 | 0.030 | 4 |
Co2C (mp-22488) | 0.4333 | 0.110 | 2 |
Cs2O (mp-755060) | 0.4146 | 0.071 | 2 |
CaCl2 (mp-571642) | 0.4265 | 0.001 | 2 |
CeSe2 (mp-1080328) | 0.4460 | 0.146 | 2 |
YbBr2 (mp-571232) | 0.4052 | 0.001 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.6988 | 0.060 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Sb O |
Final Energy/Atom-5.7059 eV |
Corrected Energy-55.5666 eV
-55.5666 eV = -51.3528 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)