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KCe2Cl8

Alexandria ALEX

Alex-ID: agm077635529 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
KCe2Cl8
Alex-ID
agm077635529
Elements
3
Sites
22
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
742.86
ų
Cell a
9.7452
Å
Cell b
8.5919
Å
Cell c
10.8168
Å
α angle
90.00
°
β angle
124.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe2Cl8
K
2.00 · 9.1%
Ce
4.00 · 18.2%
Cl
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-2.5124
eV/atom
Corrected total energy
-101.2738
eV
Raw total energy
-101.2738
eV

Electronic Structure

Indirect band gap
0.0024
eV
Direct band gap
0.0024
eV
DOS at Fermi level
15.1756
Total magnetisation
2.0705
μB

Additional Information

Prototype ID

AB2C8_4186_spg13

Decomposition

KCe2Cl8

Computed at

2025-03-13 03:57:32

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: agm077635529).

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 agm077635529
data_agm077635529
_cell_length_a     9.74518
_cell_length_b     8.59190
_cell_length_c     10.81683
_cell_angle_alpha  90.00000
_cell_angle_beta   124.89359
_cell_angle_gamma  90.00000
_cell_volume       742.86040
_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 0.40890 0.25000 1.00000
  K2 K 0.50000 0.59110 0.75000 1.00000
  Ce1 Ce 0.05552 0.24677 0.57657 1.00000
  Ce2 Ce 0.94448 0.24677 0.92343 1.00000
  Ce3 Ce 0.05552 0.75323 0.07657 1.00000
  Ce4 Ce 0.94448 0.75323 0.42343 1.00000
  Cl1 Cl 0.86335 0.44037 0.32587 1.00000
  Cl2 Cl 0.15514 0.05723 0.17042 1.00000
  Cl3 Cl 0.13665 0.44037 0.17413 1.00000
  Cl4 Cl 0.84486 0.05723 0.32958 1.00000
  Cl5 Cl 0.84486 0.94277 0.82958 1.00000
  Cl6 Cl 0.13665 0.55963 0.67413 1.00000
  Cl7 Cl 0.15514 0.94277 0.67042 1.00000
  Cl8 Cl 0.86335 0.55963 0.82587 1.00000
  Cl9 Cl 0.69272 0.72750 0.44047 1.00000
  Cl10 Cl 0.30728 0.72750 0.05953 1.00000
  Cl11 Cl 0.69272 0.27250 0.94047 1.00000
  Cl12 Cl 0.30728 0.27250 0.55953 1.00000
  Cl13 Cl 0.21273 0.74946 0.39899 1.00000
  Cl14 Cl 0.78727 0.74946 0.10101 1.00000
  Cl15 Cl 0.21273 0.25054 0.89899 1.00000
  Cl16 Cl 0.78727 0.25054 0.60101 1.00000
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