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CeGa12Ir7

Alexandria ALEX

Alex-ID: agm003701435 · Space group: Im-3 (#204)

Basic Information

Formula
CeGa12Ir7
Alex-ID
agm003701435
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
390.87
ų
Cell a
7.9778
Å
Cell b
7.9778
Å
Cell c
7.9778
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa12Ir7
Ce
1.00 · 5.0%
Ga
12.00 · 60.0%
Ir
7.00 · 35.0%

Energy & Stability

Energy above hull
0.4455
eV/atom
Formation energy
-0.0929
eV/atom
Corrected total energy
-106.1704
eV
Raw total energy
-106.1704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7283
Total magnetisation
1.3229
μB

Additional Information

Prototype ID

AB7C12_1_spg204

Decomposition

Ce2(Ga3Ir)3 Ce2Ga5Ir3 Ga5Ir3

Computed at

2022-04-13 16:54:57.416015

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: agm003701435).

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 agm003701435
data_agm003701435
_cell_length_a     7.97780
_cell_length_b     7.97780
_cell_length_c     7.97780
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       390.86642
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33737 0.22109 0.55846 1.00000
  Ga2 Ga 0.33737 0.77891 0.11629 1.00000
  Ga3 Ga 0.66263 0.77891 0.44154 1.00000
  Ga4 Ga 0.66263 0.22109 0.88371 1.00000
  Ga5 Ga 0.55846 0.33737 0.22109 1.00000
  Ga6 Ga 0.88371 0.66263 0.22109 1.00000
  Ga7 Ga 0.44154 0.66263 0.77891 1.00000
  Ga8 Ga 0.11629 0.33737 0.77891 1.00000
  Ga9 Ga 0.77891 0.11629 0.33737 1.00000
  Ga10 Ga 0.22109 0.88371 0.66263 1.00000
  Ga11 Ga 0.22109 0.55846 0.33737 1.00000
  Ga12 Ga 0.77891 0.44154 0.66263 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Ir4 Ir 0.00000 0.00000 0.50000 1.00000
  Ir5 Ir 0.50000 0.00000 0.00000 1.00000
  Ir6 Ir 0.50000 0.50000 0.50000 1.00000
  Ir7 Ir 0.00000 0.50000 0.00000 1.00000
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