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-0.514 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.917 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 MauguinI41md [109] |
HallI 4bw 2 |
Point Group4mm |
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.
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 245.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 245.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 245.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 245.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 276.4 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 231.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 55.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 276.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 221.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 221.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 221.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 276.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 197.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 296.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 115.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 276.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 276.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 165.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 115.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 163.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 331.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 98.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 276.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 221.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 245.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 245.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 221.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 276.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 276.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 98.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 296.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 165.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 331.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 276.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 110.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 276.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 276.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 231.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 110.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 245.3 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 296.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 245.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 165.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 115.6 |
C (mp-66) | <1 0 0> | <1 1 0> | 115.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 163.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 245.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 110.6 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 296.1 |
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 | 0.00000 | -0.02741 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.02741 | 0.00000 | 0.00000 |
-0.09661 | -0.09661 | 0.01100 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.13707 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.02 | 0.00 | 0.00 |
0.00 | 7.02 | 0.00 |
0.00 | 0.00 | 6.41 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.37 | 0.00 | 0.00 |
0.00 | 10.37 | 0.00 |
0.00 | 0.00 | 8.39 |
Polycrystalline dielectric constant
εpoly∞
6.82
|
Polycrystalline dielectric constant
εpoly
9.71
|
Refractive Index n2.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2TeO3 (mp-559554) | 0.4979 | 0.003 | 3 |
Ga2TeS2 (mp-27255) | 0.2548 | 0.000 | 3 |
Pb3N2 (mp-1080198) | 0.5458 | 0.338 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Te Se |
Final Energy/Atom-3.7525 eV |
Corrected Energy-37.5248 eV
-37.5248 eV = -37.5248 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)