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-1.894 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.141 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
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) | <0 0 1> | <0 1 0> | 259.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 246.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 246.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 207.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 287.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 235.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 222.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 259.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 98.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 185.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 172.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 147.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 185.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 172.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 287.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 105.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 296.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 185.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 296.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 197.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 147.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 105.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 98.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 308.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 185.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 345.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 235.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.5 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 185.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 185.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 345.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 295.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 172.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 172.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 287.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 333.6 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 172.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 259.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 295.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 156.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 246.4 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 172.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 13 | 21 | 0 | 20 | 0 |
13 | 2 | 13 | 0 | 11 | 0 |
21 | 13 | 115 | 0 | 11 | 0 |
0 | 0 | 0 | 15 | 0 | -1 |
20 | 11 | 11 | 0 | 22 | 0 |
0 | 0 | 0 | -1 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.3 | 13 | -2.7 | 0 | -22.4 | 0 |
13 | -277.3 | 17.7 | 0 | 114.6 | 0 |
-2.7 | 17.7 | 8.2 | 0 | -10.4 | 0 |
0 | 0 | 0 | 66.1 | 0 | 4.9 |
-22.4 | 114.6 | -10.4 | 0 | 14.4 | 0 |
0 | 0 | 0 | 4.9 | 0 | 97 |
Shear Modulus GV19 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR-26 GPa |
Bulk Modulus KR-5 GPa |
Shear Modulus GVRH-4 GPa |
Bulk Modulus KVRH13 GPa |
Elastic Anisotropy-15.67 |
Poisson's Ratio0.65 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.23 | -0.00 | 0.08 |
-0.00 | 3.28 | -0.00 |
0.08 | -0.00 | 4.41 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.50 | -0.00 | 0.28 |
-0.00 | 7.79 | -0.00 |
0.28 | -0.00 | 18.37 |
Polycrystalline dielectric constant
εpoly∞
3.64
|
Polycrystalline dielectric constant
εpoly
11.22
|
Refractive Index n1.91 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaSbO2 (mp-754368) | 0.4436 | 0.001 | 3 |
CsSbO2 (mp-510273) | 0.3958 | 0.000 | 3 |
RbSbO2 (mp-10418) | 0.2253 | 0.000 | 3 |
CsBiO2 (mp-29506) | 0.2352 | 0.000 | 3 |
RbBiO2 (mp-29521) | 0.4059 | 0.000 | 3 |
SiO2 (mp-558598) | 0.7403 | 1.813 | 2 |
TeO2 (mp-2739) | 0.7126 | 0.011 | 2 |
Na2Cl (mp-1077288) | 0.7161 | 0.227 | 2 |
TeO2 (mp-557) | 0.7128 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sb O |
Final Energy/Atom-5.3270 eV |
Corrected Energy-45.3642 eV
Uncorrected energy = -42.6162 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -45.3642 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)