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-2.335 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. |
Density2.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.983 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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) | <1 1 0> | <0 1 0> | 127.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 273.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 301.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.6 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 194.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 191.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 273.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 301.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 127.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 191.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 126.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 273.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 255.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 294.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 54.8 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 263.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 287.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 351.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 246.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 259.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 223.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 209.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 191.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 191.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 262.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 56.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 208.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 223.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 191.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 249.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 208.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 56.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 95.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 157.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 223.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 191.7 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 223.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 319.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 159.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 208.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 127.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 6 | 12 | 0 | -9 | 0 |
6 | 30 | 17 | 0 | -6 | 0 |
12 | 17 | 29 | 0 | -9 | 0 |
0 | 0 | 0 | 16 | 0 | -1 |
-9 | -6 | -9 | 0 | 5 | 0 |
0 | 0 | 0 | -1 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
51.0 | 5.3 | 7.2 | 0 | 98.4 | 0 |
5.3 | 51.3 | -24.0 | 0 | 26.5 | 0 |
7.2 | -24.0 | 85.1 | 0 | 124.8 | 0 |
0 | 0 | 0 | 63.3 | 0 | 17.4 |
98.4 | 26.5 | 124.8 | 0 | 575.0 | 0 |
0 | 0 | 0 | 17.4 | 0 | 194.5 |
Shear Modulus GV9 GPa |
Bulk Modulus KV18 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH12 GPa |
Elastic Anisotropy7.11 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.08 | 0.00 | -0.09 |
0.00 | 2.29 | 0.00 |
-0.09 | 0.00 | 2.29 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.04 | 0.00 | -0.57 |
0.00 | 8.58 | 0.00 |
-0.57 | 0.00 | 6.22 |
Polycrystalline dielectric constant
εpoly∞
2.22
|
Polycrystalline dielectric constant
εpoly
6.61
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSeO3 (mp-6989) | 0.3137 | 0.000 | 3 |
EuSeO3 (mp-755177) | 0.4271 | 0.000 | 3 |
PbSeO3 (mp-20716) | 0.3774 | 0.000 | 3 |
SrSeO3 (mp-3395) | 0.4303 | 0.000 | 3 |
SrSeO3 (mp-555098) | 0.4041 | 0.001 | 3 |
KSeO2F (mp-9205) | 0.6836 | 0.000 | 4 |
RbSO2F (mp-6384) | 0.1475 | 0.000 | 4 |
KNOF2 (mp-647102) | 0.5930 | 0.012 | 4 |
LaNiSnH (mp-510577) | 0.7043 | 0.000 | 4 |
HPbIO (mp-697084) | 0.6829 | 0.000 | 4 |
OF3 (mp-974002) | 0.6899 | 0.202 | 2 |
SbBr3 (mp-27399) | 0.7360 | 0.000 | 2 |
XeO3 (mp-562054) | 0.6912 | 0.938 | 2 |
CaC2 (mp-917) | 0.7221 | 0.016 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv S O F |
Final Energy/Atom-5.2249 eV |
Corrected Energy-56.3852 eV
-56.3852 eV = -52.2491 eV (uncorrected energy) - 4.1361 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)