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-0.412 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.482 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 241.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 202.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 282.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 69.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 151.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 161.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 323.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 171.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 323.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 151.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 161.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 279.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 226.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 161.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 279.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 226.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 226.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 279.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 226.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 257.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 85.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 121.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 241.9 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 279.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 282.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 302.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 302.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 282.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 279.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 226.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 282.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 121.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 282.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 1> | 257.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 85.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 40.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 323.1 |
C (mp-66) | <1 1 0> | <0 1 1> | 161.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 151.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 279.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 226.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 279.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 323.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 151.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 75.6 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 205.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 323.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 282.7 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 282.7 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 279.1 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.26202 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.18254 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.09708 |
Piezoelectric Modulus ‖eij‖max0.26202 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.17 | 0.00 | 0.00 |
0.00 | 5.07 | 0.00 |
0.00 | 0.00 | 8.86 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.94 | 0.00 | 0.00 |
0.00 | 9.35 | 0.00 |
0.00 | 0.00 | 13.25 |
Polycrystalline dielectric constant
εpoly∞
6.37
|
Polycrystalline dielectric constant
εpoly
11.18
|
Refractive Index n2.52 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P |
Final Energy/Atom-3.6740 eV |
Corrected Energy-58.7832 eV
-58.7832 eV = -58.7832 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)