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Ce2Ir3Os

Alexandria ALEX

Alex-ID: agm005685240 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce2Ir3Os
Alex-ID
agm005685240
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
221.36
ų
Cell a
5.4224
Å
Cell b
5.4224
Å
Cell c
8.6933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ir3Os
Ce
4.00 · 33.3%
Ir
6.00 · 50.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.6259
eV/atom
Corrected total energy
-106.8720
eV
Raw total energy
-106.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
17.7176
Total magnetisation
0.6113
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

CeIr CeIr2 Os

Computed at

2023-08-16 21:46:47.052951

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: agm005685240).

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 agm005685240
data_agm005685240
_cell_length_a     5.42241
_cell_length_b     5.42241
_cell_length_c     8.69333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.36120
_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 0.66667 0.33333 0.42892 1.00000
  Ce2 Ce 0.33333 0.66667 0.57108 1.00000
  Ce3 Ce 0.33333 0.66667 0.92892 1.00000
  Ce4 Ce 0.66667 0.33333 0.07108 1.00000
  Ir1 Ir 0.16910 0.33821 0.25000 1.00000
  Ir2 Ir 0.33821 0.16910 0.75000 1.00000
  Ir3 Ir 0.83090 0.66179 0.75000 1.00000
  Ir4 Ir 0.16910 0.83090 0.25000 1.00000
  Ir5 Ir 0.83090 0.16910 0.75000 1.00000
  Ir6 Ir 0.66179 0.83090 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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