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KCe(SnBr4)2

Alexandria ALEX

Alex-ID: agm013520186 · Space group: P2/m (#10)

Basic Information

Formula
KCe(SnBr4)2
Alex-ID
agm013520186
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
487.43
ų
Cell a
7.1162
Å
Cell b
8.8121
Å
Cell c
7.7735
Å
α angle
90.00
°
β angle
90.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe(SnBr4)2
K
1.00 · 8.3%
Ce
1.00 · 8.3%
Sn
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.2887
eV/atom
Corrected total energy
-43.8886
eV
Raw total energy
-43.8886
eV

Electronic Structure

Indirect band gap
0.0330
eV
Direct band gap
0.0331
eV
DOS at Fermi level
9.4157
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_441_spg2

Decomposition

KCeSnBr6 SnBr2

Computed at

2024-12-08 13:47:02

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: agm013520186).

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 agm013520186
data_agm013520186
_cell_length_a     7.11625
_cell_length_b     8.81212
_cell_length_c     7.77347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.75393
_cell_angle_gamma  90.00000
_cell_volume       487.42605
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.74122 0.50000 1.00000
  Sn2 Sn 0.00000 0.25878 0.50000 1.00000
  Br1 Br 0.22397 0.23425 0.17506 1.00000
  Br2 Br 0.23205 0.00000 0.69090 1.00000
  Br3 Br 0.77603 0.23425 0.82494 1.00000
  Br4 Br 0.77603 0.76575 0.82494 1.00000
  Br5 Br 0.76795 0.00000 0.30910 1.00000
  Br6 Br 0.22397 0.76575 0.17506 1.00000
  Br7 Br 0.76039 0.50000 0.36848 1.00000
  Br8 Br 0.23961 0.50000 0.63152 1.00000
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