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Ce6Sm8Fe

Alexandria ALEX

Alex-ID: agm072899962 · Space group: R-3 (#148)

Basic Information

Formula
Ce6Sm8Fe
Alex-ID
agm072899962
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
461.53
ų
Cell a
8.0411
Å
Cell b
8.0411
Å
Cell c
8.0411
Å
α angle
72.73
°
β angle
72.73
°
γ angle
72.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Sm8Fe
Ce
6.00 · 40.0%
Sm
8.00 · 53.3%
Fe
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
0.1363
eV/atom
Corrected total energy
-79.8100
eV
Raw total energy
-79.8100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.0592
Total magnetisation
4.2753
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

CeSm2Fe Ce Sm

Computed at

2024-10-06 00:56:58.290130

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: agm072899962).

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 agm072899962
data_agm072899962
_cell_length_a     8.04106
_cell_length_b     8.04106
_cell_length_c     8.04106
_cell_angle_alpha  72.73227
_cell_angle_beta   72.73227
_cell_angle_gamma  72.73227
_cell_volume       461.52516
_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 0.80997 0.53058 0.40292 1.00000
  Ce2 Ce 0.53058 0.40292 0.80997 1.00000
  Ce3 Ce 0.40292 0.80997 0.53058 1.00000
  Ce4 Ce 0.19003 0.46942 0.59708 1.00000
  Ce5 Ce 0.46942 0.59708 0.19003 1.00000
  Ce6 Ce 0.59708 0.19003 0.46942 1.00000
  Sm1 Sm 0.74556 0.74556 0.74556 1.00000
  Sm2 Sm 0.25444 0.25444 0.25444 1.00000
  Sm3 Sm 0.11807 0.66679 0.95993 1.00000
  Sm4 Sm 0.66679 0.95993 0.11807 1.00000
  Sm5 Sm 0.95993 0.11807 0.66679 1.00000
  Sm6 Sm 0.88193 0.33321 0.04007 1.00000
  Sm7 Sm 0.33321 0.04007 0.88193 1.00000
  Sm8 Sm 0.04007 0.88193 0.33321 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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