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-1.761 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbCl3F2 |
Band Gap1.714 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 MauguinI4 [79] |
HallI 4 |
Point Group4 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 296.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 296.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 296.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 296.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 99.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 140.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 140.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 178.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 296.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 178.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 178.0 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 296.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 296.9 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 140.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 296.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 178.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 198.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 198.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 178.0 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 296.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 296.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 140.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 198.0 |
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) |
|||||
---|---|---|---|---|---|
0.07219 | -0.02351 | -0.02351 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.00473 | 0.03178 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.03178 | 0.00473 |
Piezoelectric Modulus ‖eij‖max0.07948 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.39 | 0.00 | 0.00 |
0.00 | 2.53 | 0.00 |
0.00 | 0.00 | 2.53 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.78 | 0.00 | 0.00 |
0.00 | 5.31 | 0.00 |
0.00 | 0.00 | 5.31 |
Polycrystalline dielectric constant
εpoly∞
2.48
|
Polycrystalline dielectric constant
εpoly
4.47
|
Refractive Index n1.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbCl4F (mp-23412) | 0.3279 | 0.000 | 3 |
Sb2I2F11 (mp-27236) | 0.4400 | 0.017 | 3 |
TaCl4F (mp-27854) | 0.3545 | 0.000 | 3 |
SbCl3F2 (mp-29391) | 0.1443 | 0.000 | 3 |
ReO2F3 (mp-555704) | 0.4368 | 0.000 | 3 |
ReNClF5 (mp-23098) | 0.6192 | 0.023 | 4 |
Rb2Mn(Cl2O)2 (mp-1078743) | 0.5176 | 0.348 | 4 |
Cs2Mn(Cl2O)2 (mp-1080610) | 0.4945 | 0.342 | 4 |
SbMoOF9 (mp-567264) | 0.5987 | 0.000 | 4 |
VF5 (mp-764959) | 0.5275 | 0.010 | 2 |
TaF5 (mp-561197) | 0.5217 | 0.000 | 2 |
MoF5 (mp-555649) | 0.5153 | 0.078 | 2 |
NbF5 (mp-18687) | 0.4889 | 0.000 | 2 |
MoF5 (mp-608126) | 0.5113 | 0.078 | 2 |
K3VC5N5O (mp-705009) | 0.6232 | 0.274 | 5 |
HgSb4C2(OF11)2 (mp-556903) | 0.5909 | 0.080 | 5 |
K2IrCBr5O (mp-648833) | 0.6208 | 0.206 | 5 |
K2RuNCl5O (mp-541361) | 0.6259 | 0.000 | 5 |
K2RuNCl5O (mp-560966) | 0.6453 | 0.000 | 5 |
K3WC4N4OF (mp-651173) | 0.7077 | 0.255 | 6 |
Sb4IrC5ClO5F22 (mp-555612) | 0.6961 | 0.108 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Cl F |
Final Energy/Atom-3.5496 eV |
Corrected Energy-96.2539 eV
Uncorrected energy = -85.1899 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-0.614 eV/atom x 12.0 atoms) = -7.3680 eV
Corrected energy = -96.2539 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)