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CeSiBIr6

Alexandria ALEX

Alex-ID: agm005070656 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CeSiBIr6
Alex-ID
agm005070656
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
289.93
ų
Cell a
5.9431
Å
Cell b
8.6487
Å
Cell c
7.7037
Å
α angle
124.15
°
β angle
112.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSiBIr6
Ce
2.00 · 11.1%
Si
2.00 · 11.1%
B
2.00 · 11.1%
Ir
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4510
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-144.6071
eV
Raw total energy
-144.6071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
15.5321
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD6_135_spg74

Decomposition

Ce2BIr6 Ce2(B2Ir3)3 Ce6Si19Ir30 Ir

Computed at

2022-08-06 07:47:04.586325

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: agm005070656).

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 agm005070656
data_agm005070656
_cell_length_a     5.94308
_cell_length_b     8.64872
_cell_length_c     7.70368
_cell_angle_alpha  124.14830
_cell_angle_beta   112.68907
_cell_angle_gamma  90.00000
_cell_volume       289.92830
_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 0.80876 0.55876 0.61752 1.00000
  Ce2 Ce 0.19124 0.44124 0.38248 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.44679 0.69679 0.89358 1.00000
  Ir2 Ir 0.92256 0.17256 0.84511 1.00000
  Ir3 Ir 0.87184 0.11132 0.25444 1.00000
  Ir4 Ir 0.38260 0.64312 0.25444 1.00000
  Ir5 Ir 0.38260 0.11132 0.25444 1.00000
  Ir6 Ir 0.87184 0.64312 0.25444 1.00000
  Ir7 Ir 0.55321 0.30321 0.10642 1.00000
  Ir8 Ir 0.07744 0.82744 0.15489 1.00000
  Ir9 Ir 0.12816 0.88868 0.74556 1.00000
  Ir10 Ir 0.61740 0.35688 0.74556 1.00000
  Ir11 Ir 0.61740 0.88868 0.74556 1.00000
  Ir12 Ir 0.12816 0.35688 0.74556 1.00000
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