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Ce2BeIr6

Alexandria ALEX

Alex-ID: agm005809926 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce2BeIr6
Alex-ID
agm005809926
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
146.51
ų
Cell a
5.9181
Å
Cell b
5.9181
Å
Cell c
5.9176
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2BeIr6
Ce
2.00 · 22.2%
Be
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.5910
eV/atom
Corrected total energy
-74.0794
eV
Raw total energy
-74.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3478
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

CeIr3 BeIr CeIr2

Computed at

2023-07-12 08:11:38.649575

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: agm005809926).

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 agm005809926
data_agm005809926
_cell_length_a     5.91807
_cell_length_b     5.91807
_cell_length_c     5.91757
_cell_angle_alpha  59.98545
_cell_angle_beta   59.98545
_cell_angle_gamma  59.98935
_cell_volume       146.50694
_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 0.24997 0.24997 0.24982 1.00000
  Ce2 Ce 0.75003 0.75003 0.75018 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.23724 0.23724 0.76258 1.00000
  Ir2 Ir 0.23719 0.76266 0.23729 1.00000
  Ir3 Ir 0.76281 0.23734 0.76271 1.00000
  Ir4 Ir 0.76266 0.23719 0.23729 1.00000
  Ir5 Ir 0.23734 0.76281 0.76271 1.00000
  Ir6 Ir 0.76276 0.76276 0.23742 1.00000
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