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-0.722 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. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.862 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 MauguinI42m [121] |
HallI 4 2 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 235.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 249.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 269.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 235.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 269.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 249.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 235.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 271.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 235.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 249.5 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 269.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 176.4 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 235.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 176.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 235.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 235.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 235.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 294.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 294.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 89.8 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 235.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 269.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 203.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 235.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 269.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 176.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 176.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 89.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 235.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 67.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 235.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 203.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 271.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 235.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 235.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 176.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 271.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 294.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 67.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 294.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 249.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 89.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 235.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 269.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 235.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 176.4 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 235.2 |
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.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.09019 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.17859 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.17859 |
Piezoelectric Modulus ‖eij‖max0.17859 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.09 | 0.00 | 0.00 |
0.00 | 5.39 | 0.00 |
0.00 | 0.00 | 5.39 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.10 | 0.00 | 0.00 |
0.00 | 10.78 | 0.00 |
0.00 | 0.00 | 10.78 |
Polycrystalline dielectric constant
εpoly∞
6.29
|
Polycrystalline dielectric constant
εpoly
12.22
|
Refractive Index n2.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl3In2Se5 (mp-686102) | 0.3399 | 0.001 | 3 |
Tl3In7Se10 (mp-675519) | 0.4236 | 0.034 | 3 |
Tl2In3Se5 (mp-685385) | 0.4232 | 0.016 | 3 |
TlInSe2 (mp-22232) | 0.4213 | 0.000 | 3 |
KSnSe2 (mp-571016) | 0.3785 | 0.095 | 3 |
Tl2HgGeTe4 (mp-569246) | 0.2220 | 0.006 | 4 |
Tl2CdGeTe4 (mp-568890) | 0.2117 | 0.004 | 4 |
Tl2SnHgSe4 (mp-1078676) | 0.0749 | 0.003 | 4 |
K2CdSnSe4 (mp-1079645) | 0.1085 | 0.000 | 4 |
Rb2SnHgTe4 (mp-1080691) | 0.2106 | 0.000 | 4 |
TlSe (mp-1836) | 0.4021 | 0.000 | 2 |
TlS (mp-322) | 0.4186 | 0.052 | 2 |
InTe (mp-20320) | 0.5335 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sn_d Hg Se |
Final Energy/Atom-3.2844 eV |
Corrected Energy-28.1634 eV
Uncorrected energy = -26.2754 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -28.1634 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)