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Sm8C3SBr4

Alexandria ALEX

Alex-ID: agm004714959 · Space group: R-3m (#166)

Basic Information

Formula
Sm8C3SBr4
Alex-ID
agm004714959
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.02
ų
Cell a
7.7110
Å
Cell b
8.5200
Å
Cell c
7.7112
Å
α angle
116.92
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8C3SBr4
Sm
8.00 · 50.0%
C
3.00 · 18.8%
S
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.1342
eV/atom
Corrected total energy
-94.4258
eV
Raw total energy
-93.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
6.7891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm3CBr3 Sm2CBr Sm6CS5 Sm

Computed at

2022-07-03 20:23:11.890838

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: agm004714959).

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 agm004714959
data_agm004714959
_cell_length_a     7.71101
_cell_length_b     8.52002
_cell_length_c     7.71119
_cell_angle_alpha  116.91776
_cell_angle_beta   119.99925
_cell_angle_gamma  89.99999
_cell_volume       374.02131
_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 0.23949 0.68542 0.94602 1.00000
  Sm2 Sm 0.23947 0.68541 0.47895 1.00000
  Sm3 Sm 0.27264 0.31802 0.54527 1.00000
  Sm4 Sm 0.70653 0.68542 0.94602 1.00000
  Sm5 Sm 0.29347 0.31458 0.05398 1.00000
  Sm6 Sm 0.72736 0.68198 0.45473 1.00000
  Sm7 Sm 0.76053 0.31459 0.52105 1.00000
  Sm8 Sm 0.76051 0.31458 0.05398 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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