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-1.165 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2O |
Band Gap1.750 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 [4] |
HallP 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 248.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 223.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 223.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 147.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 196.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 208.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 192.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 198.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 269.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 182.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 264.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 113.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 148.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 148.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 182.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 277.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 215.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 131.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 151.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 307.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 291.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 281.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 223.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 164.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 281.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 281.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 347.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 215.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 113.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 269.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.8 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 165.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 220.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 189.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 215.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 281.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 189.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 264.8 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 291.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 115.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 264.8 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 182.0 |
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 | 0.21699 | 0.00000 | -0.27512 |
-2.16550 | -0.19131 | 0.62491 | 0.00000 | 1.06744 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.14308 | 0.00000 | 0.04961 |
Piezoelectric Modulus ‖eij‖max2.50119 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-6.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.29 | 0.00 | -0.02 |
0.00 | 3.29 | 0.00 |
-0.02 | 0.00 | 3.29 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.88 | 0.00 | -0.80 |
0.00 | 27.68 | 0.00 |
-0.80 | 0.00 | 7.56 |
Polycrystalline dielectric constant
εpoly∞
3.29
|
Polycrystalline dielectric constant
εpoly
16.71
|
Refractive Index n1.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeAgP2 (mp-675111) | 0.7015 | 0.222 | 3 |
Si2Ni5P3 (mp-649521) | 0.7280 | 0.051 | 3 |
BiOF (mp-759825) | 0.7484 | 0.035 | 3 |
Ni2GeP (mp-618929) | 0.7204 | 0.022 | 3 |
CoTeMo (mp-1077563) | 0.7069 | 0.590 | 3 |
NaSb (mp-7944) | 0.6448 | 0.000 | 2 |
CaAs3 (mp-1900) | 0.6476 | 0.000 | 2 |
Sr2Sb3 (mp-16897) | 0.6492 | 0.000 | 2 |
Mg4Si3 (mp-1078478) | 0.6703 | 0.260 | 2 |
EuAs3 (mp-1078702) | 0.6437 | 0.008 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv O |
Final Energy/Atom-3.3202 eV |
Corrected Energy-21.3259 eV
-21.3259 eV = -19.9214 eV (uncorrected energy) - 1.4046 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)