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Cs2KSmBr6

Alexandria ALEX

Alex-ID: agm017229757 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KSmBr6
Alex-ID
agm017229757
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
857.09
ų
Cell a
8.6480
Å
Cell b
8.3077
Å
Cell c
14.5539
Å
α angle
55.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KSmBr6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Sm
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8686
eV/atom
Corrected total energy
-72.5157
eV
Raw total energy
-72.5156
eV

Electronic Structure

Indirect band gap
4.4764
eV
Direct band gap
4.5067
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Cs2KSmBr6

Computed at

2024-10-27 02:48:06.372385

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: agm017229757).

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 agm017229757
data_agm017229757
_cell_length_a     8.64797
_cell_length_b     8.30769
_cell_length_c     14.55393
_cell_angle_alpha  55.05383
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       857.08667
_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 0.05908 0.26730 0.75057 1.00000
  Cs2 Cs 0.44092 0.26730 0.25057 1.00000
  Cs3 Cs 0.94092 0.73270 0.24943 1.00000
  Cs4 Cs 0.55908 0.73270 0.74943 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.31135 0.73957 0.53923 1.00000
  Br2 Br 0.18865 0.73957 0.03923 1.00000
  Br3 Br 0.68865 0.26043 0.46077 1.00000
  Br4 Br 0.81135 0.26043 0.96077 1.00000
  Br5 Br 0.27420 0.35836 0.95573 1.00000
  Br6 Br 0.22580 0.35836 0.45573 1.00000
  Br7 Br 0.72580 0.64164 0.04427 1.00000
  Br8 Br 0.77420 0.64164 0.54427 1.00000
  Br9 Br 0.47784 0.18571 0.73330 1.00000
  Br10 Br 0.02216 0.18571 0.23330 1.00000
  Br11 Br 0.52216 0.81429 0.26670 1.00000
  Br12 Br 0.97784 0.81429 0.76670 1.00000
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