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Sm4SF8

Alexandria ALEX

Alex-ID: agm097575490 · Space group: P1 (#1)

Basic Information

Formula
Sm4SF8
Alex-ID
agm097575490
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.70
ų
Cell a
4.2991
Å
Cell b
7.7528
Å
Cell c
8.0344
Å
α angle
118.32
°
β angle
90.06
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4SF8
Sm
4.00 · 30.8%
S
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2234
eV/atom
Formation energy
-3.8029
eV/atom
Corrected total energy
-83.8238
eV
Raw total energy
-83.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
1.0783
Total magnetisation
0.9847
μB

Additional Information

Prototype ID

AB4C8_1394_spg1

Decomposition

Sm6S5 Sm SmF3

Computed at

2025-06-15 09:26:03

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: agm097575490).

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 agm097575490
data_agm097575490
_cell_length_a     4.29911
_cell_length_b     7.75283
_cell_length_c     8.03441
_cell_angle_alpha  118.31687
_cell_angle_beta   90.05631
_cell_angle_gamma  88.94214
_cell_volume       235.69555
_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 0.05520 0.06529 0.98887 1.00000
  Sm2 Sm 0.84948 0.08775 0.50574 1.00000
  Sm3 Sm 0.04728 0.58996 0.97798 1.00000
  Sm4 Sm 0.07606 0.57179 0.47231 1.00000
  S1 S 0.56627 0.87082 0.06471 1.00000
  F1 F 0.01132 0.22676 0.31981 1.00000
  F2 F 0.84055 0.26169 0.85229 1.00000
  F3 F 0.57307 0.63932 0.46102 1.00000
  F4 F 0.86413 0.44365 0.65898 1.00000
  F5 F 0.22322 0.40008 0.13682 1.00000
  F6 F 0.35252 0.16310 0.58513 1.00000
  F7 F 0.04016 0.77152 0.31184 1.00000
  F8 F 0.00074 0.90826 0.66450 1.00000
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