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Ce4Sm8F

Alexandria ALEX

Alex-ID: agm098002698 · Space group: Amm2 (#38)

Basic Information

Formula
Ce4Sm8F
Alex-ID
agm098002698
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
411.21
ų
Cell a
11.6694
Å
Cell b
3.5124
Å
Cell c
11.6043
Å
α angle
90.00
°
β angle
120.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sm8F
Ce
4.00 · 30.8%
Sm
8.00 · 61.5%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2061
eV/atom
Formation energy
-0.2519
eV/atom
Corrected total energy
-66.2193
eV
Raw total energy
-66.2193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
30.1354
Total magnetisation
3.7730
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

SmF3 Ce Sm

Computed at

2025-06-15 11:09:31

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: agm098002698).

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 agm098002698
data_agm098002698
_cell_length_a     11.66937
_cell_length_b     3.51235
_cell_length_c     11.60430
_cell_angle_alpha  90.00000
_cell_angle_beta   120.16634
_cell_angle_gamma  90.00000
_cell_volume       411.21104
_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 0.96580 0.50000 0.99994 1.00000
  Ce2 Ce 0.48907 0.50000 0.99998 1.00000
  Ce3 Ce 0.49371 0.50000 0.50097 1.00000
  Ce4 Ce 0.99267 0.50000 0.49896 1.00000
  Sm1 Sm 0.81864 0.00000 0.16820 1.00000
  Sm2 Sm 0.34105 0.00000 0.17511 1.00000
  Sm3 Sm 0.32740 0.00000 0.65932 1.00000
  Sm4 Sm 0.81836 0.00000 0.66595 1.00000
  Sm5 Sm 0.15220 0.00000 0.33398 1.00000
  Sm6 Sm 0.66797 0.00000 0.34066 1.00000
  Sm7 Sm 0.65048 0.00000 0.83176 1.00000
  Sm8 Sm 0.16588 0.00000 0.82498 1.00000
  F1 F 0.11677 0.00000 0.00020 1.00000
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