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-1.445 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. |
Density1.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.741 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 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 229.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 114.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 114.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 57.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 63.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 114.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 270.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 270.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 270.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 308.7 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 229.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 229.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 154.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 172.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 308.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 308.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 190.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 308.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 308.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 287.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 270.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 270.1 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 114.9 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 114.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 253.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 308.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 308.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 229.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 270.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 192.9 |
CdTe (mp-406) | <1 1 1> | <1 0 -1> | 229.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 229.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 287.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 229.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 229.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 157.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 347.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 253.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 253.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 347.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 308.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 229.9 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 175.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 190.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 253.6 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 253.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 229.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 175.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 308.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00327 | 0.00000 | -0.00170 |
-0.06446 | -0.04901 | -0.02387 | 0.00000 | -0.00142 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.01409 | 0.00000 | 0.00257 |
Piezoelectric Modulus ‖eij‖max0.08443 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-4.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.07 | 0.00 | -0.00 |
0.00 | 2.13 | 0.00 |
-0.00 | 0.00 | 2.06 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.89 | 0.00 | 0.11 |
0.00 | 7.66 | 0.00 |
0.11 | 0.00 | 4.03 |
Polycrystalline dielectric constant
εpoly∞
2.09
|
Polycrystalline dielectric constant
εpoly
5.53
|
Refractive Index n1.45 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv H O |
Final Energy/Atom-4.8919 eV |
Corrected Energy-153.7796 eV
-153.7796 eV = -146.7567 eV (uncorrected energy) - 7.0229 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)