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-1.374 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.402 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 299.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 224.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 254.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 314.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 314.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 224.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 299.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 239.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 194.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 344.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 197.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 149.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 119.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 224.8 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 224.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 344.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 284.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 224.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 119.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 97.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 194.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 194.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 104.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 374.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 15.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 224.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 314.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 224.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 314.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 299.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 314.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 224.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 239.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyTlS2 (mp-31166) | 0.0506 | 0.000 | 3 |
TbTlS2 (mp-999119) | 0.0431 | 0.000 | 3 |
YTlS2 (mp-1066131) | 0.0493 | 0.000 | 3 |
TmTlSe2 (mp-1067280) | 0.0243 | 0.000 | 3 |
RbSmSe2 (mp-10780) | 0.0476 | 0.000 | 3 |
Na3Mn2SbO6 (mp-985626) | 0.5824 | 0.361 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.4272 | 0.000 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.5373 | 0.031 | 4 |
Na3Co2SbO6 (mp-561940) | 0.5405 | 0.015 | 4 |
Na3Co2SbO6 (mp-19087) | 0.4751 | 0.000 | 4 |
Bi8Se7 (mp-680214) | 0.4225 | 0.009 | 2 |
Ag2O (mp-7711) | 0.4277 | 0.120 | 2 |
Bi4Se3 (mp-27607) | 0.4142 | 0.005 | 2 |
TlS (mp-998912) | 0.2572 | 0.062 | 2 |
Bi2Te3 (mp-34202) | 0.4246 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4848 | 0.139 | 5 |
Na (mp-999501) | 0.6497 | 0.114 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Tl_d Se |
Final Energy/Atom-4.8537 eV |
Corrected Energy-20.3589 eV
Uncorrected energy = -19.4149 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Corrected energy = -20.3589 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)