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-3.066 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. |
Density5.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.001 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 139.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 134.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 145.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 147.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 240.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 313.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 166.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 232.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 200.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 279.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 200.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 221.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 268.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 326.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 184.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 134.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 134.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 240.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 110.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 369.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 242.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 258.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 166.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 332.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 166.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 339.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 110.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 323.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 250.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 250.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 186.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 258.6 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 200.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.2 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 258.5 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 339.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 290.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 339.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 92.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 145.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 313.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 323.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 323.2 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 193.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 89.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 166.2 |
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 | 0.00000 | 0.96736 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 1.01810 | 0.00000 | 0.00000 |
0.94375 | 1.35382 | 0.90883 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.88400 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.17 | 0.00 | 0.00 |
0.00 | 3.17 | 0.00 |
0.00 | 0.00 | 3.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.63 | 0.00 | 0.00 |
0.00 | 11.08 | 0.00 |
0.00 | 0.00 | 10.72 |
Polycrystalline dielectric constant
εpoly∞
3.17
|
Polycrystalline dielectric constant
εpoly
12.81
|
Refractive Index n1.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
EuB4O7 (mp-8109) | 0.3072 | 0.000 | 3 |
B4PbO7 (mp-9747) | 0.3318 | 0.000 | 3 |
SrB4O7 (mp-5540) | 0.3232 | 0.007 | 3 |
HgB4O7 (mp-12022) | 0.2982 | 0.072 | 3 |
CaB4O7 (mp-11000) | 0.0973 | 0.031 | 3 |
BaBe2Si2O7 (mp-12797) | 0.2686 | 0.000 | 4 |
BaBe2Si2O7 (mp-6383) | 0.4656 | 0.000 | 4 |
RbLi2Be2F7 (mp-560518) | 0.6176 | 0.000 | 4 |
LiCoSiO4 (mp-765142) | 0.6379 | 0.111 | 4 |
NaBe(BO2)3 (mp-1020624) | 0.6241 | 0.002 | 4 |
C2N3 (mp-1078791) | 0.4915 | 0.544 | 2 |
CeSe2 (mp-1080359) | 0.4992 | 0.507 | 2 |
KLiZnP2O7 (mp-554164) | 0.6950 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.7390 | 0.003 | 5 |
LaAl2Si5N9O (mp-677482) | 0.7409 | 0.151 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 B O |
Final Energy/Atom-7.8973 eV |
Corrected Energy-199.3663 eV
-199.3663 eV = -189.5342 eV (uncorrected energy) - 9.8321 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)