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-2.852 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. |
Density4.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.829 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <0 0 1> | 278.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 167.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 223.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 268.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 278.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 278.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 210.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 148.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 223.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 334.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 223.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 334.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 278.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 297.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 223.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 247.5 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 268.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 149.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 278.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 297.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 346.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 179.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 223.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 247.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 223.0 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 268.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 49.5 |
BN (mp-984) | <0 0 1> | <1 1 0> | 280.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 346.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 278.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 247.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 278.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 297.0 |
Al (mp-134) | <1 1 1> | <1 0 1> | 223.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 223.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 99.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 346.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 148.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 278.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 49.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 223.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 247.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 167.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 278.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 278.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 280.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 278.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 111.5 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.94 | -0.00 | 0.00 |
-0.00 | 3.47 | 0.00 |
0.00 | 0.00 | 3.47 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.71 | -0.00 | 0.00 |
-0.00 | 12.16 | 0.00 |
0.00 | 0.00 | 12.16 |
Polycrystalline dielectric constant
εpoly∞
3.63
|
Polycrystalline dielectric constant
εpoly
12.35
|
Refractive Index n1.90 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ThSiO4 (mp-5836) | 0.0475 | 0.000 | 3 |
NdAsO4 (mp-755357) | 0.0775 | 0.000 | 3 |
PrAsO4 (mp-768863) | 0.0622 | 0.000 | 3 |
LaVO4 (mp-19162) | 0.0806 | 0.000 | 3 |
CeSiO4 (mp-10523) | 0.0766 | 0.034 | 3 |
CaU(PO4)2 (mp-9360) | 0.3785 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.4565 | 0.011 | 4 |
RbPr(MoO4)2 (mp-565901) | 0.5140 | 0.000 | 4 |
SrP2(HO)4 (mp-24297) | 0.5106 | 0.014 | 4 |
Ca2BAsO8 (mp-1095596) | 0.4208 | 0.242 | 4 |
TlCl2 (mp-27205) | 0.5072 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.4742 | 0.000 | 2 |
InI2 (mp-29312) | 0.4454 | 0.000 | 2 |
InBr2 (mp-568108) | 0.4233 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.4140 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.3664 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.3727 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.4923 | 0.000 | 5 |
YbZr7Si7PO32 (mp-690946) | 0.4020 | 0.019 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.3499 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La As O |
Final Energy/Atom-7.2820 eV |
Corrected Energy-93.0023 eV
-93.0023 eV = -87.3840 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)