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TeIrSe2

Alexandria ALEX

Alex-ID: agm002018189 · Space group: P1 (#1)

Basic Information

Formula
TeIrSe2
Alex-ID
agm002018189
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.24
ų
Cell a
5.1533
Å
Cell b
6.1404
Å
Cell c
6.9463
Å
α angle
64.59
°
β angle
88.79
°
γ angle
86.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeIrSe2
Te
2.00 · 25.0%
Ir
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-0.1768
eV/atom
Corrected total energy
-39.3818
eV
Raw total energy
-39.3818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6536
eV
DOS at Fermi level
0.5327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1392_spg8

Decomposition

Te8Ir3 Ir3Se8 Te

Computed at

2021-11-13 05:44:16.980142

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: agm002018189).

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 agm002018189
data_agm002018189
_cell_length_a     5.15330
_cell_length_b     6.14039
_cell_length_c     6.94629
_cell_angle_alpha  64.58621
_cell_angle_beta   88.78863
_cell_angle_gamma  86.91076
_cell_volume       198.24461
_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
  Te1 Te 0.52841 0.51678 0.30214 1.00000
  Te2 Te 0.42861 0.19707 0.98584 1.00000
  Ir1 Ir 0.22042 0.51246 0.61044 1.00000
  Ir2 Ir 0.21595 0.81597 0.99517 1.00000
  Se1 Se 0.40375 0.86612 0.63643 1.00000
  Se2 Se 0.93249 0.79125 0.30260 1.00000
  Se3 Se 0.02864 0.13375 0.63461 1.00000
  Se4 Se 0.01107 0.47000 0.96513 1.00000
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