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-1.354 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density1.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O |
Band Gap5.466 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) | <0 0 1> | <1 0 1> | 232.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 129.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 259.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 93.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 259.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 324.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 225.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 259.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 232.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 259.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 294.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 225.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 246.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 300.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 232.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 196.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 246.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 324.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 225.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 46.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 232.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 259.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 129.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 225.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 232.6 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 232.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 262.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 229.3 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 300.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 97.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 324.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 232.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 232.6 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 232.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 194.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 229.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 259.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 203.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 162.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 259.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 46.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 227.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 259.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.5 |
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) |
|||||
---|---|---|---|---|---|
-0.08695 | 0.02463 | -0.03113 | 0.04273 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02481 | -0.02350 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09259 | -0.01296 |
Piezoelectric Modulus ‖eij‖max0.10470 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.23 | 0.00 | 0.00 |
0.00 | 2.16 | 0.00 |
0.00 | 0.00 | 2.17 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.47 | 0.01 | 0.00 |
0.01 | 3.16 | -0.09 |
0.00 | -0.09 | 4.51 |
Polycrystalline dielectric constant
εpoly∞
2.19
|
Polycrystalline dielectric constant
εpoly
4.05
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiH3O2 (mp-27281) | 0.7250 | 0.002 | 3 |
H2CO (mp-625082) | 0.7406 | 0.314 | 3 |
LiH3O2 (mp-625211) | 0.7314 | 0.002 | 3 |
H6N2O (mp-625374) | 0.7448 | 0.111 | 3 |
HClO4 (mp-706301) | 0.6469 | 0.019 | 3 |
RbLi2(H2N)3 (mp-722455) | 0.7299 | 0.006 | 4 |
SnH4(ClO)2 (mp-721686) | 0.6361 | 0.006 | 4 |
H4NClO (mp-24019) | 0.7287 | 0.201 | 4 |
HgH2NCl (mp-643754) | 0.7050 | 0.101 | 4 |
H3SNO3 (mp-757595) | 0.6804 | 0.078 | 4 |
H2O (mp-696735) | 0.3084 | 0.019 | 2 |
H2O (mp-24043) | 0.3432 | 0.025 | 2 |
H2O (mp-558226) | 0.0635 | 0.033 | 2 |
H2O (mp-558958) | 0.1431 | 0.034 | 2 |
H2O (mp-697111) | 0.5248 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H O |
Final Energy/Atom-4.9294 eV |
Corrected Energy-185.8861 eV
-185.8861 eV = -177.4587 eV (uncorrected energy) - 8.4275 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)