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-0.572 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. |
Density3.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.207 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 166.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 106.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 180.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 166.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 212.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 255.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 127.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 212.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 166.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 166.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 127.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 255.5 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 166.0 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 180.7 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 180.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 255.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 127.8 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 166.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 180.7 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 180.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 166.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 255.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 106.0 |
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 | -0.04885 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.04885 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.04792 |
Piezoelectric Modulus ‖eij‖max0.04885 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.40 | 0.00 | 0.00 |
0.00 | 7.40 | 0.00 |
0.00 | 0.00 | 5.48 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.01 | 0.00 | 0.00 |
0.00 | 12.01 | 0.00 |
0.00 | 0.00 | 9.58 |
Polycrystalline dielectric constant
εpoly∞
6.76
|
Polycrystalline dielectric constant
εpoly
11.20
|
Refractive Index n2.60 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KSbO3 (mp-695836) | 0.6511 | 0.783 | 3 |
K(SbSe2)2 (mp-9797) | 0.6837 | 0.000 | 3 |
LiCu2F7 (mp-760353) | 0.6646 | 0.112 | 3 |
RbBiF3 (mp-677028) | 0.6363 | 0.133 | 3 |
NaCu5C6 (mp-510328) | 0.6675 | 0.558 | 3 |
LiVOF3 (mp-765498) | 0.7255 | 0.071 | 4 |
Al4C3 (mp-743752) | 0.6705 | 0.585 | 2 |
BaAs2 (mp-31243) | 0.6169 | 0.000 | 2 |
Te3Cl2 (mp-27628) | 0.7203 | 0.013 | 2 |
NaS2 (mp-12180) | 0.5718 | 0.000 | 2 |
BiCl3 (mp-22908) | 0.6741 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Se |
Final Energy/Atom-3.3398 eV |
Corrected Energy-87.7078 eV
Uncorrected energy = -80.1558 eV
Composition-based energy adjustment (-0.472 eV/atom x 16.0 atoms) = -7.5520 eV
Corrected energy = -87.7078 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)