Final Magnetic Moment0.005 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-0.354 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. |
Density12.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.412 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 MauguinP4c2 [116] |
HallP 4 2c |
Point Group42m |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 291.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 162.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 259.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 291.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 221.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 162.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 110.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 323.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 162.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.5 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 211.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 97.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 259.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 323.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 162.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 162.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 291.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 32.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 291.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 64.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 129.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 323.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 259.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 162.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 162.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 32.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 356.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 162.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 97.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 226.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 129.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 105.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 291.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 291.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 97.2 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 259.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 291.5 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 291.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 259.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 162.0 |
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.
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 | 1.72328 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -1.72328 | 0.00000 | 0.00000 |
4.99114 | -4.99114 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max7.05854 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
33.41 | 0.00 | 0.00 |
0.00 | 33.41 | 0.00 |
0.00 | 0.00 | 61.33 |
Dielectric Tensor εij (total) |
||
---|---|---|
93.54 | 0.00 | 0.00 |
0.00 | 93.54 | 0.00 |
0.00 | 0.00 | 470.19 |
Polycrystalline dielectric constant
εpoly∞
42.72
|
Polycrystalline dielectric constant
εpoly
219.09
|
Refractive Index n6.54 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3InO3 (mp-27417) | 0.6545 | 0.015 | 3 |
Li3CrO3 (mp-770755) | 0.6185 | 0.070 | 3 |
Li2FeS2 (mp-756348) | 0.6258 | 0.318 | 3 |
Li3BiS3 (mp-753720) | 0.6441 | 0.025 | 3 |
Li3(FeS2)2 (mp-753818) | 0.6508 | 0.276 | 3 |
Li7VO5F (mp-764214) | 0.6959 | 0.081 | 4 |
Li6MnAlO6 (mp-770706) | 0.5827 | 0.261 | 4 |
Li6AlFeO6 (mp-779415) | 0.6576 | 0.110 | 4 |
Li6AlCrO6 (mp-770562) | 0.6752 | 0.122 | 4 |
Li6CaCeO6 (mp-556301) | 0.7097 | 0.023 | 4 |
Nb4O5 (mp-28212) | 0.7339 | 0.022 | 2 |
Tc2As3 (mp-8886) | 0.6714 | 0.000 | 2 |
Tc2P3 (mp-9895) | 0.6209 | 0.000 | 2 |
FeS (mp-2779) | 0.6994 | 0.389 | 2 |
FeS (mp-673172) | 0.7051 | 0.389 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Ir |
Final Energy/Atom-6.8477 eV |
Corrected Energy-246.5164 eV
Uncorrected energy = -246.5164 eV
Corrected energy = -246.5164 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)