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Ce6Ga2Fe

Alexandria ALEX

Alex-ID: agm005779323 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce6Ga2Fe
Alex-ID
agm005779323
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
430.76
ų
Cell a
6.7309
Å
Cell b
6.7307
Å
Cell c
9.5083
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Ga2Fe
Ce
12.00 · 66.7%
Ga
4.00 · 22.2%
Fe
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.2179
eV/atom
Corrected total energy
-104.1715
eV
Raw total energy
-104.1715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
40.3006
Total magnetisation
0.4170
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Ce2Ga CeGaFe Ce

Computed at

2023-07-07 03:52:44.518826

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: agm005779323).

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 agm005779323
data_agm005779323
_cell_length_a     6.73089
_cell_length_b     6.73073
_cell_length_c     9.50830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00596
_cell_angle_gamma  90.00000
_cell_volume       430.76242
_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 0.99985 1.00000 0.23193 1.00000
  Ce2 Ce 0.73334 0.73282 0.49996 1.00000
  Ce3 Ce 0.76711 0.76655 0.00006 1.00000
  Ce4 Ce 0.73289 0.26655 0.49994 1.00000
  Ce5 Ce 0.76666 0.23282 0.00004 1.00000
  Ce6 Ce 0.50015 0.50000 0.26807 1.00000
  Ce7 Ce 0.00015 0.00000 0.76807 1.00000
  Ce8 Ce 0.26666 0.26718 0.50004 1.00000
  Ce9 Ce 0.23289 0.23345 0.99994 1.00000
  Ce10 Ce 0.26711 0.73345 0.50006 1.00000
  Ce11 Ce 0.23334 0.76718 0.99996 1.00000
  Ce12 Ce 0.49985 0.50000 0.73193 1.00000
  Ga1 Ga 0.99992 0.50009 0.74998 1.00000
  Ga2 Ga 0.50008 0.00009 0.75002 1.00000
  Ga3 Ga 0.49992 0.99991 0.24998 1.00000
  Ga4 Ga 0.00008 0.49991 0.25002 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
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