Final Magnetic Moment3.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.553 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density6.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrI3 + Cr + TlI |
Band Gap0.000 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 261.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 278.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 278.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 278.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 278.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 254.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 278.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 185.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 185.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 131.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 262.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 254.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 278.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 278.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 131.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 278.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 87.0 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 127.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 87.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 262.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 261.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 157.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 278.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 174.1 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 127.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 261.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 278.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 278.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 278.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 87.0 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 127.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 127.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 261.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 92.8 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 262.3 |
Si (mp-149) | <1 1 0> | <1 0 1> | 127.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 261.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 87.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 278.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 185.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 174.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 278.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 185.5 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 262.3 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 262.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 87.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl4HgBr6 (mp-27293) | 0.5419 | 0.010 | 3 |
La4MnO8 (mp-769598) | 0.5331 | 0.168 | 3 |
La4MnO8 (mp-772243) | 0.5416 | 0.164 | 3 |
Cd(In2I3)2 (mp-616218) | 0.2579 | 0.008 | 3 |
Tl4CdI6 (mp-570339) | 0.2389 | 0.014 | 3 |
SrLa3MnO8 (mp-767144) | 0.6587 | 0.230 | 4 |
KTh(SbSe3)2 (mp-568904) | 0.7260 | 0.000 | 4 |
BaLa(BiS3)2 (mp-555699) | 0.6025 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Cr_pv I |
Final Energy/Atom-3.1206 eV |
Corrected Energy-73.2015 eV
Uncorrected energy = -68.6535 eV
Composition-based energy adjustment (-0.379 eV/atom x 12.0 atoms) = -4.5480 eV
Corrected energy = -73.2015 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)