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Sm8Fe4I

Alexandria ALEX

Alex-ID: agm097304959 · Space group: Pm (#6)

Basic Information

Formula
Sm8Fe4I
Alex-ID
agm097304959
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
352.53
ų
Cell a
3.9269
Å
Cell b
11.1910
Å
Cell c
9.5037
Å
α angle
57.57
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Fe4I
Sm
8.00 · 61.5%
Fe
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-73.1491
eV
Raw total energy
-73.1491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.2790
Total magnetisation
1.6626
μB

Additional Information

Prototype ID

AB4C8_976_spg1

Decomposition

Sm2Fe2I Sm Fe

Computed at

2025-06-21 10:32:33

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: agm097304959).

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 agm097304959
data_agm097304959
_cell_length_a     3.92687
_cell_length_b     11.19104
_cell_length_c     9.50372
_cell_angle_alpha  57.57353
_cell_angle_beta   89.99753
_cell_angle_gamma  89.99303
_cell_volume       352.52834
_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
  Sm1 Sm 0.38468 0.23802 0.16670 1.00000
  Sm2 Sm 0.38467 0.56278 0.26530 1.00000
  Sm3 Sm 0.88466 0.89629 0.53884 1.00000
  Sm4 Sm 0.38460 0.94333 0.84038 1.00000
  Sm5 Sm 0.88461 0.84312 0.21566 1.00000
  Sm6 Sm 0.88456 0.24176 0.48977 1.00000
  Sm7 Sm 0.88487 0.51609 0.62345 1.00000
  Sm8 Sm 0.38474 0.61888 0.85476 1.00000
  Fe1 Fe 0.88457 0.70869 0.00598 1.00000
  Fe2 Fe 0.88459 0.46751 0.11478 1.00000
  Fe3 Fe 0.38465 0.71833 0.47080 1.00000
  Fe4 Fe 0.38443 0.07307 0.51118 1.00000
  I1 I 0.88438 0.17214 0.90240 1.00000
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