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Ce4IrOs

Alexandria ALEX

Alex-ID: agm003736619 · Space group: P-1 (#2)

Basic Information

Formula
Ce4IrOs
Alex-ID
agm003736619
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
298.85
ų
Cell a
6.6736
Å
Cell b
7.2190
Å
Cell c
8.7215
Å
α angle
120.81
°
β angle
107.23
°
γ angle
104.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4IrOs
Ce
8.00 · 66.7%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.3291
eV/atom
Corrected total energy
-91.6019
eV
Raw total energy
-91.6019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
27.9924
Total magnetisation
3.6239
μB

Additional Information

Prototype ID

ABC4_1424_spg2

Decomposition

Ce5Ir3 Ce7Os3

Computed at

2022-04-18 12:04:24.128486

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: agm003736619).

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 agm003736619
data_agm003736619
_cell_length_a     6.67359
_cell_length_b     7.21899
_cell_length_c     8.72149
_cell_angle_alpha  120.81314
_cell_angle_beta   107.22600
_cell_angle_gamma  104.89234
_cell_volume       298.84997
_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 0.94992 0.20712 0.96608 1.00000
  Ce2 Ce 0.44477 0.70098 0.96395 1.00000
  Ce3 Ce 0.30704 0.54910 0.53546 1.00000
  Ce4 Ce 0.69296 0.45090 0.46454 1.00000
  Ce5 Ce 0.20083 0.95664 0.46472 1.00000
  Ce6 Ce 0.55523 0.29902 0.03605 1.00000
  Ce7 Ce 0.79917 0.04336 0.53528 1.00000
  Ce8 Ce 0.05008 0.79288 0.03392 1.00000
  Ir1 Ir 0.12470 0.87357 0.74842 1.00000
  Ir2 Ir 0.87530 0.12643 0.25158 1.00000
  Os1 Os 0.37484 0.62382 0.24855 1.00000
  Os2 Os 0.62516 0.37618 0.75145 1.00000
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