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Sm8Al4I

Alexandria ALEX

Alex-ID: agm097639780 · Space group: Cm (#8)

Basic Information

Formula
Sm8Al4I
Alex-ID
agm097639780
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
389.53
ų
Cell a
4.4923
Å
Cell b
10.9531
Å
Cell c
9.3154
Å
α angle
62.05
°
β angle
76.06
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Al4I
Sm
8.00 · 61.5%
Al
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-0.2755
eV/atom
Corrected total energy
-57.9016
eV
Raw total energy
-57.9016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1412
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_1163_spg1

Decomposition

SmAl Sm3AlI3 Sm

Computed at

2025-06-02 06:27:14

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: agm097639780).

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 agm097639780
data_agm097639780
_cell_length_a     4.49233
_cell_length_b     10.95314
_cell_length_c     9.31536
_cell_angle_alpha  62.05171
_cell_angle_beta   76.06216
_cell_angle_gamma  90.02718
_cell_volume       389.53358
_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 0.42399 0.24662 0.22859 1.00000
  Sm2 Sm 0.41517 0.61501 0.24657 1.00000
  Sm3 Sm 0.27111 0.82539 0.53440 1.00000
  Sm4 Sm 0.64305 0.96056 0.79259 1.00000
  Sm5 Sm 0.95175 0.92812 0.17314 1.00000
  Sm6 Sm 0.79050 0.32543 0.49486 1.00000
  Sm7 Sm 0.15195 0.41537 0.77261 1.00000
  Sm8 Sm 0.61880 0.62744 0.83976 1.00000
  Al1 Al 0.05931 0.75399 0.95934 1.00000
  Al2 Al 0.98803 0.46722 0.10121 1.00000
  Al3 Al 0.78868 0.61846 0.49926 1.00000
  Al4 Al 0.82751 0.04639 0.42162 1.00000
  I1 I 0.57015 0.16999 0.93605 1.00000
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