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-2.373 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.969 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 MauguinCmc21 [36] |
HallC 2c 2 |
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.
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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) | <1 0 0> | <1 1 0> | 214.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 335.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 287.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 95.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 335.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 286.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 214.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 215.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 335.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 191.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 286.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 286.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 335.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 239.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 172.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 239.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 287.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 119.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 239.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 239.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 258.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 287.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 71.7 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 258.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 335.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 239.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 335.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 335.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 215.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 191.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 286.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 286.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 95.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 335.2 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 143.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 214.5 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 258.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 286.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 214.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 191.5 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 191.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 215.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 96.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 239.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 191.5 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 95.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 214.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 191.5 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 143.7 |
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) |
|||||
---|---|---|---|---|---|
0.04931 | -0.02633 | 0.09306 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02292 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.07132 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.10856 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.87 | 0.00 | 0.00 |
0.00 | 2.76 | 0.00 |
0.00 | 0.00 | 2.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.28 | 0.00 | 0.00 |
0.00 | 8.88 | 0.00 |
0.00 | 0.00 | 9.33 |
Polycrystalline dielectric constant
εpoly∞
2.82
|
Polycrystalline dielectric constant
εpoly
8.83
|
Refractive Index n1.68 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSiN2 (mp-3777) | 0.4910 | 0.000 | 3 |
BaMnN2 (mp-1029775) | 0.6727 | 0.000 | 3 |
BaCrN2 (mp-1029770) | 0.5060 | 0.000 | 3 |
CsLiF2 (mp-7594) | 0.7162 | 0.000 | 3 |
SrSiN2 (mp-4549) | 0.6716 | 0.000 | 3 |
Cs2LiAsO4 (mp-14364) | 0.3468 | 0.000 | 4 |
Cs2LiMnO4 (mp-18722) | 0.3614 | 0.000 | 4 |
Cs2LiVO4 (mp-541190) | 0.3525 | 0.000 | 4 |
Rb2LiAsO4 (mp-14363) | 0.2149 | 0.000 | 4 |
Cs2CoSiO4 (mp-556388) | 0.3881 | 0.000 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Rb_sv Li_sv V_pv O |
Final Energy/Atom-5.9047 eV |
Corrected Energy-103.4568 eV
-103.4568 eV = -94.4744 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3640 eV (MP Advanced 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)