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CeGa7Fe5

Alexandria ALEX

Alex-ID: agm005259443 · Space group: Imm2 (#44)

Basic Information

Formula
CeGa7Fe5
Alex-ID
agm005259443
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
191.03
ų
Cell a
6.6520
Å
Cell b
6.6520
Å
Cell c
6.6520
Å
α angle
135.47
°
β angle
98.59
°
γ angle
97.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa7Fe5
Ce
1.00 · 7.7%
Ga
7.00 · 53.8%
Fe
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.2760
eV/atom
Corrected total energy
-73.0401
eV
Raw total energy
-73.0401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
11.2398
Total magnetisation
8.6578
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Ce(GaFe)6 CeGa3 Ga3Fe

Computed at

2023-05-06 13:17:41.465242

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: agm005259443).

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 agm005259443
data_agm005259443
_cell_length_a     6.65203
_cell_length_b     6.65203
_cell_length_c     6.65203
_cell_angle_alpha  135.46756
_cell_angle_beta   98.59116
_cell_angle_gamma  97.91846
_cell_volume       191.03391
_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 0.99415 0.00000 0.99415 1.00000
  Ga1 Ga 0.34383 0.00000 0.34383 1.00000
  Ga2 Ga 0.65721 0.00000 0.65721 1.00000
  Ga3 Ga 0.66684 0.65737 0.00948 1.00000
  Ga4 Ga 0.35211 0.34263 0.00948 1.00000
  Ga5 Ga 0.23106 0.50000 0.73106 1.00000
  Ga6 Ga 0.20092 0.70697 0.49395 1.00000
  Ga7 Ga 0.78698 0.29303 0.49395 1.00000
  Fe1 Fe 0.50094 0.99660 0.99751 1.00000
  Fe2 Fe 0.50094 0.50343 0.50434 1.00000
  Fe3 Fe 0.00091 0.49657 0.99751 1.00000
  Fe4 Fe 0.00091 0.00340 0.50434 1.00000
  Fe5 Fe 0.76319 0.50000 0.26319 1.00000
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