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-0.960 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density5.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaTlGeSe4 |
Band Gap1.302 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
BN (mp-984) | <0 0 1> | <0 0 1> | 251.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 251.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 251.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 251.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 251.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 251.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 251.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 141.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 141.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 141.5 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 164.6 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 141.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 251.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 251.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 164.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 164.6 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 251.9 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 251.9 |
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 |
---|---|---|---|
Rb2CoI4 (mp-27517) | 0.4204 | 0.000 | 3 |
Rb2FeI4 (mp-581600) | 0.4330 | 0.026 | 3 |
Cs3CdI5 (mp-669317) | 0.4310 | 0.005 | 3 |
Ba2SiSe4 (mp-14447) | 0.3941 | 0.000 | 3 |
Cs2HgI4 (mp-28421) | 0.4193 | 0.000 | 3 |
KSrVO4 (mp-628859) | 0.4556 | 0.000 | 4 |
NaSm(PS3)2 (mp-561232) | 0.4750 | 0.000 | 4 |
Ba2Ge(TeSe)2 (mp-570803) | 0.4169 | 0.000 | 4 |
NaNdSiO4 (mp-13774) | 0.4776 | 0.000 | 4 |
BaLaAlO4 (mp-16934) | 0.4753 | 0.002 | 4 |
Nd2O5 (mp-985608) | 0.6837 | 0.028 | 2 |
TlBr2 (mp-27398) | 0.6773 | 0.000 | 2 |
InI2 (mp-29312) | 0.6122 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.6838 | 0.011 | 2 |
In5Br7 (mp-680178) | 0.6794 | 0.006 | 2 |
SrLaTl(AsO4)2 (mp-685195) | 0.6668 | 0.000 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.7334 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.7307 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.7428 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.7383 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Tl_d Ge_d Se |
Final Energy/Atom-4.6601 eV |
Corrected Energy-276.0677 eV
Uncorrected energy = -260.9637 eV
Composition-based energy adjustment (-0.472 eV/atom x 32.0 atoms) = -15.1040 eV
Corrected energy = -276.0677 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)