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-0.883 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.864 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/c [14] |
Hall-P 2ybc |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 179.3 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 47.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 155.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 143.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 286.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 284.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 280.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 155.6 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 95.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 248.9 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 237.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 342.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 214.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 201.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 284.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 322.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 284.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 107.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 248.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 177.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 143.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 251.1 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 322.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 284.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 214.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 295.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 315.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 217.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 322.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 214.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 322.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 286.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 284.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 143.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 157.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 217.8 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 179.3 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 332.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 304.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 124.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 248.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 221.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 295.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 261.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 321.1 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.75 | 0.00 | 0.04 |
0.00 | 2.03 | 0.00 |
0.04 | 0.00 | 2.61 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.79 | 0.00 | 0.11 |
0.00 | 2.93 | 0.00 |
0.11 | 0.00 | 3.70 |
Polycrystalline dielectric constant
εpoly∞
2.46
|
Polycrystalline dielectric constant
εpoly
3.48
|
Refractive Index n1.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs4IrO4 (mp-561672) | 0.7161 | 0.000 | 3 |
GdRuC2 (mp-582826) | 0.6680 | 0.000 | 3 |
KAuBr4 (mp-29694) | 0.7434 | 0.000 | 3 |
CaMg(SiO)2 (mp-554198) | 0.7380 | 0.475 | 4 |
IClOF (mp-558330) | 0.6739 | 0.000 | 4 |
VF4 (mvc-13642) | 0.5472 | 0.356 | 2 |
MnF4 (mvc-2979) | 0.5547 | 0.275 | 2 |
NiF4 (mvc-15884) | 0.5533 | 0.151 | 2 |
FeF4 (mvc-13960) | 0.5535 | 0.146 | 2 |
CoF4 (mvc-13941) | 0.5435 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Xe F |
Final Energy/Atom-2.0263 eV |
Corrected Energy-20.2633 eV
-20.2633 eV = -20.2633 eV (uncorrected energy)
|
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)