Ce6Ga16Fe7

Alexandria ALEX

Alex-ID: agm008613628 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ce6Ga16Fe7

Alex-ID

agm008613628

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

511.87

Å³

Cell a

8.9789

Cell b

8.9789

Cell c

8.9789

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce6Ga16Fe7

6.00 · 20.7%

16.00 · 55.2%

7.00 · 24.1%

Energy & Stability

Energy above hull

0.1596

eV/atom

Formation energy

-0.3026

eV/atom

Corrected total energy

-152.0866

Raw total energy

-152.0865

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

30.6347

Total magnetisation

4.7740

μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Ce(GaFe)6 CeGa2Fe CeGa3

Computed at

2024-06-24 11:56:20.219103

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: agm008613628).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008613628
data_agm008613628
_cell_length_a     8.97893
_cell_length_b     8.97893
_cell_length_c     8.97893
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       511.86965
_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 0.22246 0.77754 0.22246 1.00000
  Ce2 Ce 0.22246 0.22246 0.77754 1.00000
  Ce3 Ce 0.22246 0.77754 0.77754 1.00000
  Ce4 Ce 0.77754 0.22246 0.77754 1.00000
  Ce5 Ce 0.77754 0.77754 0.22246 1.00000
  Ce6 Ce 0.77754 0.22246 0.22246 1.00000
  Ga1 Ga 0.11210 0.62930 0.62930 1.00000
  Ga2 Ga 0.62930 0.62930 0.62930 1.00000
  Ga3 Ga 0.62930 0.11210 0.62930 1.00000
  Ga4 Ga 0.62930 0.62930 0.11210 1.00000
  Ga5 Ga 0.88790 0.37070 0.37070 1.00000
  Ga6 Ga 0.37070 0.37070 0.37070 1.00000
  Ga7 Ga 0.37070 0.88790 0.37070 1.00000
  Ga8 Ga 0.37070 0.37070 0.88790 1.00000
  Ga9 Ga 0.48957 0.83681 0.83681 1.00000
  Ga10 Ga 0.83681 0.83681 0.83681 1.00000
  Ga11 Ga 0.83681 0.48957 0.83681 1.00000
  Ga12 Ga 0.83681 0.83681 0.48957 1.00000
  Ga13 Ga 0.51043 0.16319 0.16319 1.00000
  Ga14 Ga 0.16319 0.16319 0.16319 1.00000
  Ga15 Ga 0.16319 0.51043 0.16319 1.00000
  Ga16 Ga 0.16319 0.16319 0.51043 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.50000 1.00000
  Fe5 Fe 0.50000 0.00000 0.50000 1.00000
  Fe6 Fe 0.50000 0.50000 0.00000 1.00000
  Fe7 Fe 0.50000 0.00000 0.00000 1.00000

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