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Tl2IrSe

Alexandria ALEX

Alex-ID: agm002889367 · Space group: I-42d (#122)

Basic Information

Formula
Tl2IrSe
Alex-ID
agm002889367
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
258.59
ų
Cell a
6.2281
Å
Cell b
6.2281
Å
Cell c
7.9898
Å
α angle
67.06
°
β angle
67.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2IrSe
Tl
4.00 · 50.0%
Ir
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8033
eV/atom
Formation energy
0.5243
eV/atom
Corrected total energy
-29.9737
eV
Raw total energy
-29.9737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ir Tl2Se

Computed at

2016-12-16 16:05:26

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: agm002889367).

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 agm002889367
data_agm002889367
_cell_length_a     6.22812
_cell_length_b     6.22812
_cell_length_c     7.98983
_cell_angle_alpha  67.06088
_cell_angle_beta   67.06088
_cell_angle_gamma  90.00000
_cell_volume       258.59083
_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 0.65638 0.12500 0.25000 1.00000
  Tl2 Tl 0.09362 0.62500 0.25000 1.00000
  Tl3 Tl 0.37500 0.34362 0.75000 1.00000
  Tl4 Tl 0.87500 0.90638 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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