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 OrderingUnknown |
Formation Energy / Atom-0.594 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density6.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl3AsS3 |
Band Gap1.216 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 [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 253.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 253.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 215.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 248.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 71.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 215.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 221.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 286.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 215.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 253.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 215.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 286.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 143.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 215.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 286.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 253.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 71.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 215.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 168.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 215.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 253.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 253.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 286.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 215.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 215.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 215.0 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 168.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 84.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 215.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 215.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 215.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | 221.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 253.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 84.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 286.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 215.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 248.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 215.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 286.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 221.4 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 215.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 286.7 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 248.3 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 143.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 215.0 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.56 | -0.48 | -0.24 |
-0.48 | 8.17 | -0.36 |
-0.24 | -0.36 | 8.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
22.71 | -1.86 | -0.95 |
-1.86 | 21.19 | -1.41 |
-0.95 | -1.41 | 23.25 |
Polycrystalline dielectric constant
εpoly∞
8.48
|
Polycrystalline dielectric constant
εpoly
22.38
|
Refractive Index n2.91 |
Potentially ferroelectric?True |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BiTeIO3 (mp-559332) | 0.6957 | 0.008 | 4 |
RbK2BiSe3 (mp-621964) | 0.7263 | 0.000 | 4 |
AgAsPbS3 (mp-22665) | 0.6830 | 0.000 | 4 |
AsBr3 (mp-23317) | 0.7288 | 0.000 | 2 |
PI3 (mp-27529) | 0.5998 | 0.000 | 2 |
PBr3 (mp-27257) | 0.7367 | 0.000 | 2 |
Rb3SbO3 (mp-768232) | 0.4789 | 0.000 | 3 |
Tl3AsSe3 (mp-7684) | 0.2796 | 0.000 | 3 |
Rb3BiO3 (mp-29525) | 0.5287 | 0.000 | 3 |
Tl3SbS3 (mp-8393) | 0.4474 | 0.000 | 3 |
K3SbO3 (mp-17250) | 0.5272 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: S As Tl_d |
Final Energy/Atom-3.7583 eV |
Corrected Energy-28.2981 eV
-28.2981 eV = -26.3078 eV (uncorrected energy) - 1.9904 eV (MP Anion Correction)
|
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)