material

Tl5Se2I

ID:

mp-23488

DOI:

10.17188/1199542


Tags: High pressure experimental phase Pentathallium diselenide iodide

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.450 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
7.85 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.938 eV

In 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.

Space Group

Hermann Mauguin
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
PbS (mp-21276) <1 0 0> <0 0 1> 313.0
GaP (mp-2490) <1 0 0> <0 0 1> 156.5
InP (mp-20351) <1 0 0> <0 0 1> 313.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 313.0
PbSe (mp-2201) <1 0 0> <0 0 1> 78.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 313.0
Au (mp-81) <1 0 0> <0 0 1> 156.5
CdSe (mp-2691) <1 0 0> <0 0 1> 78.3
NaCl (mp-22862) <1 0 0> <0 0 1> 156.5
CaCO3 (mp-3953) <1 1 0> <0 0 1> 156.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 234.8
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 156.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 78.3
SiC (mp-8062) <1 0 0> <0 0 1> 78.3
SiO2 (mp-6930) <1 1 0> <1 0 1> 147.5
KCl (mp-23193) <1 0 0> <0 0 1> 78.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 313.0
InAs (mp-20305) <1 0 0> <0 0 1> 78.3
CsI (mp-614603) <1 0 0> <0 0 1> 313.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 234.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 234.8
GaSb (mp-1156) <1 0 0> <0 0 1> 78.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 156.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 313.0
Te2W (mp-22693) <0 0 1> <1 1 0> 176.8
Te2W (mp-22693) <1 0 0> <1 1 1> 193.3
Te2W (mp-22693) <1 0 1> <1 1 1> 193.3
Te2Mo (mp-602) <1 1 0> <1 1 1> 193.3
Ag (mp-124) <1 0 0> <0 0 1> 156.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 234.8
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 125.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 156.5
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 125.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 78.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 234.8
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 125.0
MgO (mp-1265) <1 0 0> <0 0 1> 313.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 125.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 234.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 313.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 18 6 0 0 0
18 30 6 0 0 0
6 6 19 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
51.5 -28.8 -7 0 0 0
-28.8 51.5 -7 0 0 0
-7 -7 56.4 0 0 0
0 0 0 169.5 0 0
0 0 0 0 169.5 0
0 0 0 0 0 82.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
In5Bi3 (mp-23180) 0.7270 0.045 2
Tl5Te3 (mp-174) 0.7353 0.005 2
Tl5Se3 (mp-21657) 0.4621 0.007 2
Tl9BiTe6 (mp-34361) 0.5316 0.000 3
Tl5Se2Br (mp-28921) 0.2665 0.000 3
Tl9BiSe6 (mp-675989) 0.5376 0.000 3
Tl9SbTe6 (mp-34292) 0.4275 0.146 3
Tl9SbTe6 (mp-686086) 0.5737 0.148 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Se I Tl_d
Final Energy/Atom
-2.9922 eV
Corrected Energy
-47.8745 eV
-47.8745 eV = -47.8745 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 152031
  • 151992
  • 49524
  • 152029
  • 152030
  • 152032
Submitted by
User remarks:
  • High pressure experimental phase
  • Pentathallium diselenide iodide

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)