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Cs5Sm2Br12

Alexandria ALEX

Alex-ID: agm005653522 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Sm2Br12
Alex-ID
agm005653522
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
842.66
ų
Cell a
8.8773
Å
Cell b
10.3407
Å
Cell c
10.3407
Å
α angle
65.63
°
β angle
79.14
°
γ angle
79.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Sm2Br12
Cs
5.00 · 26.3%
Sm
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-1.6846
eV/atom
Corrected total energy
-65.8114
eV
Raw total energy
-65.8114
eV

Electronic Structure

Indirect band gap
0.5391
eV
Direct band gap
0.5889
eV
DOS at Fermi level
-0.6766
Total magnetisation
0.7968
μB

Additional Information

Prototype ID

A2B5C12_128_spg12

Decomposition

CsBr3 CsSm2Br7 Cs3SmBr6

Computed at

2023-06-23 03:55:57.475819

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: agm005653522).

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 agm005653522
data_agm005653522
_cell_length_a     8.87727
_cell_length_b     10.34070
_cell_length_c     10.34070
_cell_angle_alpha  65.62955
_cell_angle_beta   79.14163
_cell_angle_gamma  79.14163
_cell_volume       842.66323
_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
  Cs1 Cs 0.02788 0.24763 0.24763 1.00000
  Cs2 Cs 0.52066 0.36271 0.36271 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.47934 0.63729 0.63729 1.00000
  Cs5 Cs 0.97212 0.75237 0.75237 1.00000
  Sm1 Sm 1.00000 0.72484 0.27516 1.00000
  Sm2 Sm 0.00000 0.27516 0.72484 1.00000
  Br1 Br 0.87921 0.06470 0.06470 1.00000
  Br2 Br 0.22888 0.14126 0.56022 1.00000
  Br3 Br 0.22888 0.56022 0.14126 1.00000
  Br4 Br 0.78317 0.11214 0.69499 1.00000
  Br5 Br 0.78317 0.69499 0.11214 1.00000
  Br6 Br 0.83593 0.46644 0.46644 1.00000
  Br7 Br 0.16407 0.53356 0.53356 1.00000
  Br8 Br 0.21683 0.88786 0.30501 1.00000
  Br9 Br 0.21683 0.30501 0.88786 1.00000
  Br10 Br 0.77112 0.85874 0.43978 1.00000
  Br11 Br 0.77112 0.43978 0.85874 1.00000
  Br12 Br 0.12079 0.93530 0.93530 1.00000
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