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KCe(SnBr4)2

Alexandria ALEX

Alex-ID: agm004907628 · Space group: P2/m (#10)

Basic Information

Formula
KCe(SnBr4)2
Alex-ID
agm004907628
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
462.46
ų
Cell a
7.2792
Å
Cell b
6.9324
Å
Cell c
9.1659
Å
α angle
89.99
°
β angle
90.00
°
γ angle
88.97
°

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
0.0314
eV/atom
Formation energy
-1.2617
eV/atom
Corrected total energy
-43.5646
eV
Raw total energy
-43.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.9615
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

KCeSnBr6 SnBr2

Computed at

2023-01-01 22:25:47.646707

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: agm004907628).

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 agm004907628
data_agm004907628
_cell_length_a     7.27916
_cell_length_b     6.93244
_cell_length_c     9.16586
_cell_angle_alpha  89.99143
_cell_angle_beta   90.00362
_cell_angle_gamma  88.96621
_cell_volume       462.45509
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50005 0.49997 0.74504 1.00000
  Sn2 Sn 0.49995 0.50003 0.25496 1.00000
  Br1 Br 0.16081 0.75396 0.22755 1.00000
  Br2 Br 0.67328 0.75232 0.99989 1.00000
  Br3 Br 0.83891 0.24578 0.22747 1.00000
  Br4 Br 0.83919 0.24604 0.77245 1.00000
  Br5 Br 0.32672 0.24768 0.00011 1.00000
  Br6 Br 0.16109 0.75422 0.77253 1.00000
  Br7 Br 0.63461 0.72510 0.50005 1.00000
  Br8 Br 0.36539 0.27490 0.49995 1.00000
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