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-0.643 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density6.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl3Cd2I7 + TlI |
Band Gap2.171 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 MauguinP4/mnc [128] |
Hall-P 4 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 93.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 128.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 265.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 281.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 281.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 265.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 265.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 281.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 257.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 281.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 265.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 187.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.4 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 257.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 281.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 187.4 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 265.1 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 265.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 265.1 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 257.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 88.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 88.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 265.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 187.4 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 159.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 257.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 281.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 128.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 265.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 132.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 281.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 88.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 187.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 281.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 265.3 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 128.9 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 265.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 88.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 257.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 281.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 281.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 176.9 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 128.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 265.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 176.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 265.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 281.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 281.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 88.4 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl4HgBr6 (mp-27293) | 0.4440 | 0.010 | 3 |
In3SnI5 (mp-28871) | 0.5819 | 0.002 | 3 |
Tl4CrI6 (mp-567325) | 0.2389 | 0.049 | 3 |
Cd(In2I3)2 (mp-616218) | 0.2377 | 0.008 | 3 |
Tl3BiI6 (mp-571219) | 0.5426 | 0.009 | 3 |
SrLa3MnO8 (mp-767144) | 0.6989 | 0.230 | 4 |
KTh(SbSe3)2 (mp-568904) | 0.6497 | 0.000 | 4 |
BaLa(BiS3)2 (mp-555699) | 0.5809 | 0.000 | 4 |
Tl6S (mp-755169) | 0.6759 | 0.088 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Cd I |
Final Energy/Atom-2.4158 eV |
Corrected Energy-57.6965 eV
Uncorrected energy = -53.1485 eV
Composition-based energy adjustment (-0.379 eV/atom x 12.0 atoms) = -4.5480 eV
Corrected energy = -57.6965 eV
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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)