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Cs2SmBr6

Alexandria ALEX

Alex-ID: agm097804036 · Space group: P4/mmm (#123)

Basic Information

Formula
Cs2SmBr6
Alex-ID
agm097804036
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
403.84
ų
Cell a
5.6641
Å
Cell b
5.6641
Å
Cell c
12.5878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SmBr6
Cs
2.00 · 22.2%
Sm
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-1.5372
eV/atom
Corrected total energy
-30.3085
eV
Raw total energy
-30.3085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9662
Total magnetisation
1.0340
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

CsBr3 CsSm2Br7 Cs3SmBr6

Computed at

2025-04-06 18:18:05

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: agm097804036).

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 agm097804036
data_agm097804036
_cell_length_a     5.66406
_cell_length_b     5.66406
_cell_length_c     12.58779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.83630
_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 0.00000 0.00000 0.69872 1.00000
  Cs2 Cs 0.00000 0.00000 0.30128 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.77627 1.00000
  Br2 Br 0.50000 0.50000 0.22373 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
  Br4 Br 0.00000 0.50000 0.50000 1.00000
  Br5 Br 0.50000 0.00000 0.00000 1.00000
  Br6 Br 0.50000 0.00000 0.50000 1.00000
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