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Ce2SmBr6

Alexandria ALEX

Alex-ID: agm005689318 · Space group: C2/m (#12)

Basic Information

Formula
Ce2SmBr6
Alex-ID
agm005689318
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.30
ų
Cell a
3.9882
Å
Cell b
8.3267
Å
Cell c
10.8008
Å
α angle
113.19
°
β angle
90.00
°
γ angle
103.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmBr6
Ce
2.00 · 22.2%
Sm
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-1.6207
eV/atom
Corrected total energy
-41.2151
eV
Raw total energy
-41.2151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.4219
Total magnetisation
3.9396
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

CeSmBr5 Ce2Br5 Ce

Computed at

2023-07-06 12:46:16.257018

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: agm005689318).

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 agm005689318
data_agm005689318
_cell_length_a     3.98824
_cell_length_b     8.32672
_cell_length_c     10.80075
_cell_angle_alpha  113.19492
_cell_angle_beta   90.00002
_cell_angle_gamma  103.85612
_cell_volume       318.30310
_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
  Ce1 Ce 0.67487 0.34975 0.84592 1.00000
  Ce2 Ce 0.32512 0.65027 0.15409 1.00000
  Sm1 Sm 1.00000 0.00000 0.50000 1.00000
  Br1 Br 0.32026 0.64055 0.87342 1.00000
  Br2 Br 0.67972 0.35947 0.12658 1.00000
  Br3 Br 0.97853 0.95710 0.21763 1.00000
  Br4 Br 0.64346 0.28692 0.54736 1.00000
  Br5 Br 0.02145 0.04292 0.78238 1.00000
  Br6 Br 0.35654 0.71308 0.45264 1.00000
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