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CoTe6Ir

Alexandria ALEX

Alex-ID: agm005802298 · Space group: C2/m (#12)

Basic Information

Formula
CoTe6Ir
Alex-ID
agm005802298
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.57
ų
Cell a
8.3181
Å
Cell b
8.3181
Å
Cell c
8.2120
Å
α angle
109.58
°
β angle
109.61
°
γ angle
109.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTe6Ir
Co
2.00 · 12.5%
Te
12.00 · 75.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.0424
eV/atom
Corrected total energy
-70.3473
eV
Raw total energy
-70.3473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
10.1127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Te8Ir3 CoTe2 Te

Computed at

2023-07-24 18:52:34.835409

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: agm005802298).

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 agm005802298
data_agm005802298
_cell_length_a     8.31813
_cell_length_b     8.31813
_cell_length_c     8.21198
_cell_angle_alpha  109.57512
_cell_angle_beta   109.60961
_cell_angle_gamma  109.74937
_cell_volume       434.56610
_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
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.15376 0.66428 0.81804 1.00000
  Te2 Te 0.84624 0.33572 0.18196 1.00000
  Te3 Te 0.83857 0.68684 0.52541 1.00000
  Te4 Te 0.16143 0.31316 0.47459 1.00000
  Te5 Te 0.83233 0.15076 0.66498 1.00000
  Te6 Te 0.16767 0.84924 0.33502 1.00000
  Te7 Te 0.51422 0.83265 0.66498 1.00000
  Te8 Te 0.48578 0.16735 0.33502 1.00000
  Te9 Te 0.68040 0.83282 0.16354 1.00000
  Te10 Te 0.31960 0.16718 0.83646 1.00000
  Te11 Te 0.66928 0.51685 0.83646 1.00000
  Te12 Te 0.33072 0.48315 0.16354 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
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