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TeIrSe2

Alexandria ALEX

Alex-ID: agm002018172 · Space group: P1 (#1)

Basic Information

Formula
TeIrSe2
Alex-ID
agm002018172
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.46
ų
Cell a
5.4936
Å
Cell b
6.1848
Å
Cell c
6.5844
Å
α angle
65.80
°
β angle
73.67
°
γ angle
75.47
°

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
0.1307
eV/atom
Formation energy
-0.1233
eV/atom
Corrected total energy
-38.9542
eV
Raw total energy
-38.9542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1360
eV
DOS at Fermi level
4.4982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6481_spg1

Decomposition

Te8Ir3 Ir3Se8 Te

Computed at

2021-11-13 05:45:21.144543

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: agm002018172).

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 agm002018172
data_agm002018172
_cell_length_a     5.49359
_cell_length_b     6.18485
_cell_length_c     6.58442
_cell_angle_alpha  65.79916
_cell_angle_beta   73.66965
_cell_angle_gamma  75.47267
_cell_volume       193.46161
_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 0.31777 0.97239 0.58715 1.00000
  Te2 Te 0.96540 0.02332 0.22576 1.00000
  Ir1 Ir 0.50561 0.04005 0.14661 1.00000
  Ir2 Ir 0.94069 0.33055 0.42453 1.00000
  Se1 Se 0.32219 0.46186 0.10813 1.00000
  Se2 Se 0.94717 0.62658 0.58609 1.00000
  Se3 Se 0.54217 0.22446 0.71486 1.00000
  Se4 Se 0.66983 0.63039 0.14619 1.00000
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