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Ce8Ir5Os

Alexandria ALEX

Alex-ID: agm006106038 · Space group: I-4 (#82)

Basic Information

Formula
Ce8Ir5Os
Alex-ID
agm006106038
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
327.83
ų
Cell a
7.5236
Å
Cell b
7.5236
Å
Cell c
7.5236
Å
α angle
109.56
°
β angle
109.28
°
γ angle
109.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Ir5Os
Ce
8.00 · 57.1%
Ir
5.00 · 35.7%
Os
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.6181
eV/atom
Corrected total energy
-111.6594
eV
Raw total energy
-111.6594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.3424
Total magnetisation
1.8526
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ce5Ir3 Ce7Os3 CeIr

Computed at

2023-08-11 02:22:37.367173

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: agm006106038).

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 agm006106038
data_agm006106038
_cell_length_a     7.52358
_cell_length_b     7.52358
_cell_length_c     7.52358
_cell_angle_alpha  109.56487
_cell_angle_beta   109.28408
_cell_angle_gamma  109.56488
_cell_volume       327.82995
_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
  Ce1 Ce 0.12564 0.74696 0.99114 1.00000
  Ce2 Ce 0.00886 0.13449 0.75582 1.00000
  Ce3 Ce 0.74568 0.25174 0.37701 1.00000
  Ce4 Ce 0.62299 0.36867 0.87473 1.00000
  Ce5 Ce 0.50606 0.63133 0.25432 1.00000
  Ce6 Ce 0.62133 0.86551 0.87436 1.00000
  Ce7 Ce 0.24418 0.25304 0.37867 1.00000
  Ce8 Ce 0.12527 0.74826 0.49394 1.00000
  Ir1 Ir 0.99667 0.37276 0.12365 1.00000
  Ir2 Ir 0.87635 0.87302 0.24911 1.00000
  Ir3 Ir 0.75089 0.62724 0.62391 1.00000
  Ir4 Ir 0.50000 0.00000 0.50000 1.00000
  Ir5 Ir 0.37609 0.12698 0.00333 1.00000
  Os1 Os 0.25000 0.50000 0.75000 1.00000
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