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K2CeBr9

Alexandria ALEX

Alex-ID: agm101338707 · Space group: P1 (#1)

Basic Information

Formula
K2CeBr9
Alex-ID
agm101338707
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
485.35
ų
Cell a
4.2592
Å
Cell b
9.4707
Å
Cell c
12.4905
Å
α angle
105.52
°
β angle
90.28
°
γ angle
91.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeBr9
K
2.00 · 16.7%
Ce
1.00 · 8.3%
Br
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-1.1675
eV/atom
Corrected total energy
-37.2036
eV
Raw total energy
-37.2036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
6.5615
Total magnetisation
-1.0177
μB

Additional Information

Prototype ID

AB2C9_512_spg1

Decomposition

K2CeBr6 Br

Computed at

2025-05-23 16:20:53

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: agm101338707).

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 agm101338707
data_agm101338707
_cell_length_a     4.25916
_cell_length_b     9.47074
_cell_length_c     12.49053
_cell_angle_alpha  105.51991
_cell_angle_beta   90.27982
_cell_angle_gamma  91.08581
_cell_volume       485.35140
_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 0.30735 0.69131 0.22937 1.00000
  K2 K 0.28861 0.32846 0.66725 1.00000
  Ce1 Ce 0.78000 0.16893 0.05667 1.00000
  Br1 Br 0.27111 0.93706 0.06873 1.00000
  Br2 Br 0.79427 0.48738 0.04948 1.00000
  Br3 Br 0.81171 0.63800 0.41777 1.00000
  Br4 Br 0.28823 0.31023 0.21722 1.00000
  Br5 Br 0.27723 0.16400 0.88309 1.00000
  Br6 Br 0.78137 0.19481 0.46680 1.00000
  Br7 Br 0.79896 0.55465 0.84183 1.00000
  Br8 Br 0.79780 0.91870 0.44365 1.00000
  Br9 Br 0.80337 0.60649 0.65814 1.00000
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