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Sm6C3IBr2

Alexandria ALEX

Alex-ID: agm047753871 · Space group: C2/m (#12)

Basic Information

Formula
Sm6C3IBr2
Alex-ID
agm047753871
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.21
ų
Cell a
9.4408
Å
Cell b
9.4408
Å
Cell c
8.6380
Å
α angle
67.27
°
β angle
112.73
°
γ angle
156.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6C3IBr2
Sm
6.00 · 50.0%
C
3.00 · 25.0%
I
1.00 · 8.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.8389
eV/atom
Corrected total energy
-70.9754
eV
Raw total energy
-70.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm2CI Sm2CBr

Computed at

2025-02-22 23:12:54

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: agm047753871).

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 agm047753871
data_agm047753871
_cell_length_a     9.44085
_cell_length_b     9.44085
_cell_length_c     8.63802
_cell_angle_alpha  67.27212
_cell_angle_beta   112.72788
_cell_angle_gamma  156.75556
_cell_volume       279.21024
_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 0.31648 0.68352 0.45537 1.00000
  Sm2 Sm 0.65125 0.34875 0.12193 1.00000
  Sm3 Sm 0.68352 0.31648 0.54463 1.00000
  Sm4 Sm 0.98401 0.01599 0.79254 1.00000
  Sm5 Sm 0.01599 0.98401 0.20746 1.00000
  Sm6 Sm 0.34875 0.65125 0.87807 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.83323 0.16677 0.66799 1.00000
  C3 C 0.16677 0.83323 0.33201 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.83138 0.16862 0.16393 1.00000
  Br2 Br 0.16862 0.83138 0.83607 1.00000
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