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-2.387 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.202 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 250.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 250.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 70.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 306.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 83.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 164.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 83.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 35.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 27.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 193.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 176.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 89.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 134.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 328.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 296.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 43.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 164.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 176.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 32.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 129.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 176.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 301.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 222.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 45.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 105.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 337.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 179.8 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 224.8 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 193.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 134.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 328.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 224.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 269.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 296.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 193.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 296.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 224.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 129.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 361.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 263.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 134.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 222.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 193.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 141.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.27642 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.24885 | 0.00000 | 0.00000 |
-0.33812 | -0.39865 | 0.84362 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.99244 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.34 | 0.00 | 0.00 |
0.00 | 3.21 | 0.00 |
0.00 | 0.00 | 3.33 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.17 | 0.00 | 0.00 |
0.00 | 6.55 | 0.00 |
0.00 | 0.00 | 7.68 |
Polycrystalline dielectric constant
εpoly∞
3.29
|
Polycrystalline dielectric constant
εpoly
7.13
|
Refractive Index n1.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAlSe2 (mp-7117) | 0.1550 | 0.000 | 3 |
LiGaS2 (mp-3647) | 0.1465 | 0.000 | 3 |
TiZnN2 (mp-1016108) | 0.0498 | 0.000 | 3 |
LiSn2N3 (mp-1029294) | 0.1602 | 0.065 | 3 |
ZnGeN2 (mp-2979) | 0.1661 | 0.000 | 3 |
Li16V3Ga13O32 (mp-775681) | 0.0554 | 0.097 | 4 |
Li4Fe3NiO8 (mp-771673) | 0.0673 | 0.538 | 4 |
Li4FeCo3O8 (mp-773339) | 0.0845 | 0.096 | 4 |
Li12CrGa11O24 (mp-770660) | 0.0685 | 0.039 | 4 |
Li4VGa3O8 (mp-772233) | 0.0540 | 0.040 | 4 |
MgO (mp-775808) | 0.2267 | 0.086 | 2 |
FeO (mp-781777) | 0.1992 | 0.947 | 2 |
CoO (mp-561373) | 0.2745 | 0.000 | 2 |
MnO (mp-999539) | 0.2758 | 0.005 | 2 |
CoO (mp-19128) | 0.2741 | 0.000 | 2 |
Ge (mp-1007760) | 0.3434 | 0.121 | 1 |
Si (mp-165) | 0.3448 | 0.011 | 1 |
C (mp-611426) | 0.3743 | 0.146 | 1 |
C (mp-47) | 0.3476 | 0.162 | 1 |
Ge (mp-1091415) | 0.3581 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ga_d O |
Final Energy/Atom-5.7436 eV |
Corrected Energy-97.3937 eV
Uncorrected energy = -91.8977 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -97.3937 eV
|
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)