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TlIrS2

Alexandria ALEX

Alex-ID: agm005706536 · Space group: P-3m1 (#164)

Basic Information

Formula
TlIrS2
Alex-ID
agm005706536
Elements
3
Sites
4
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
85.14
ų
Cell a
3.6862
Å
Cell b
3.6863
Å
Cell c
7.2351
Å
α angle
89.98
°
β angle
89.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIrS2
Tl
1.00 · 25.0%
Ir
1.00 · 25.0%
S
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.6829
eV/atom
Corrected total energy
-22.2138
eV
Raw total energy
-20.8869
eV

Electronic Structure

Indirect band gap
0.0374
eV
Direct band gap
0.8749
eV
DOS at Fermi level
1.0602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_58_spg1

Decomposition

Tl(IrS2)4 Tl2S Ir

Computed at

2023-07-14 17:51:51.175420

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706536).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005706536
data_agm005706536
_cell_length_a     3.68618
_cell_length_b     3.68631
_cell_length_c     7.23513
_cell_angle_alpha  89.98288
_cell_angle_beta   89.99211
_cell_angle_gamma  59.99989
_cell_volume       85.14220
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.67381 0.10634 0.91981 1.00000
  Ir1 Ir 0.67349 0.10659 0.41983 1.00000
  S1 S 0.34017 0.77319 0.57589 1.00000
  S2 S 0.00679 0.44009 0.26375 1.00000
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