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-0.176 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density10.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTh3In + ThIn |
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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 307.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 272.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 272.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 200.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 307.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 307.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 272.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 307.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 330.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 267.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 272.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 90.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 232.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 307.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 307.0 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 181.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 94.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 141.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 200.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 141.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 77.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 232.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 245.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 307.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 330.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 283.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 200.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 200.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 232.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 61.4 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 133.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 307.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 141.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 200.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 184.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 232.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 61.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 236.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 307.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 267.0 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 154.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 154.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 307.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 141.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 61.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 307.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 141.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 200.3 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 307.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 307.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.4857 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.3318 | 0.009 | 3 |
Nb4FeSi (mp-22312) | 0.5368 | 0.048 | 3 |
Nb4CoSi (mp-10003) | 0.4618 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.4222 | 0.063 | 3 |
Tl2Au (mp-30571) | 0.0791 | 0.000 | 2 |
Zr2Al (mp-12773) | 0.1194 | 0.054 | 2 |
Hf2Al (mp-12772) | 0.0774 | 0.044 | 2 |
Th2Tl (mp-1076974) | 0.0244 | 0.037 | 2 |
Th2Ag (mp-2233) | 0.0735 | 0.019 | 2 |
Bi (mp-1078637) | 0.7137 | 0.097 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th In_d |
Final Energy/Atom-6.0355 eV |
Corrected Energy-36.2132 eV
-36.2132 eV = -36.2132 eV (uncorrected energy)
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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)