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-1.969 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density1.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBeO + H2O |
Band Gap5.067 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 196.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 144.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 294.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 118.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 86.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 80.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 143.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 26.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 275.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 80.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 191.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 294.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 239.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 335.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 245.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 86.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 275.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 28.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 119.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 134.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 27.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 239.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 157.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 239.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 118.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 157.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 86.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 335.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 259.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 214.4 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 239.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 157.4 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 314.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 191.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 294.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 214.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 321.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 187.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 268.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 196.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 196.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 268.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 134.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 153.0 |
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 | -0.03875 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.27114 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.15176 |
Piezoelectric Modulus ‖eij‖max0.27114 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.54 | 0.00 | 0.00 |
0.00 | 2.55 | 0.00 |
0.00 | 0.00 | 2.59 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.40 | 0.00 | 0.00 |
0.00 | 9.85 | 0.00 |
0.00 | 0.00 | 5.60 |
Polycrystalline dielectric constant
εpoly∞
2.56
|
Polycrystalline dielectric constant
εpoly
7.28
|
Refractive Index n1.60 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InTeI (mp-29234) | 0.5232 | 0.000 | 3 |
InTeBr (mp-29236) | 0.4762 | 0.000 | 3 |
Be(HO)2 (mp-625837) | 0.4452 | 0.040 | 3 |
Zn(NCl)2 (mp-1078487) | 0.4684 | 2.049 | 3 |
Zn(BrN)2 (mp-1080475) | 0.4848 | 2.012 | 3 |
PHSF2 (mp-642795) | 0.5569 | 0.000 | 4 |
Hg2PO3F (mp-561472) | 0.6148 | 0.000 | 4 |
SClO2F (mp-554012) | 0.5522 | 0.000 | 4 |
PHOF2 (mp-698060) | 0.5360 | 0.011 | 4 |
KCrClO3 (mp-25497) | 0.6006 | 0.106 | 4 |
Ga2I3 (mp-636675) | 0.6470 | 0.000 | 2 |
H34C19 (mp-866659) | 0.7117 | 0.060 | 2 |
H34C19 (mp-30168) | 0.7197 | 0.055 | 2 |
CuCl4 (mp-32829) | 0.7229 | 0.099 | 2 |
VCl4 (mp-570763) | 0.7109 | 0.004 | 2 |
RbCS(OF)3 (mp-6858) | 0.5662 | 0.114 | 5 |
BaC2S2(OF)6 (mp-638469) | 0.7076 | 0.172 | 5 |
HgH10C3Br3N (mp-571511) | 0.6915 | 0.069 | 5 |
CsCS(OF)3 (mp-554592) | 0.6567 | 0.109 | 5 |
LiAlH16(CN)4 (mp-698470) | 0.6259 | 0.117 | 5 |
H3CSN(ClO)2 (mp-558736) | 0.7176 | 0.455 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv H O |
Final Energy/Atom-5.7109 eV |
Corrected Energy-119.8365 eV
-119.8365 eV = -114.2182 eV (uncorrected energy) - 5.6183 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)