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CsCeCl14

Alexandria ALEX

Alex-ID: agm005802810 · Space group: C2 (#5)

Basic Information

Formula
CsCeCl14
Alex-ID
agm005802810
Elements
3
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
693.60
ų
Cell a
13.4086
Å
Cell b
13.4086
Å
Cell c
5.4983
Å
α angle
119.46
°
β angle
119.46
°
γ angle
92.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCeCl14
Cs
1.00 · 6.3%
Ce
1.00 · 6.3%
Cl
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3314
eV/atom
Corrected total energy
-45.6458
eV
Raw total energy
-45.6458
eV

Electronic Structure

Indirect band gap
0.2196
eV
Direct band gap
0.2288
eV
DOS at Fermi level
11.8563
Total magnetisation
1.1580
μB

Additional Information

Prototype ID

ABC14_36_spg5

Decomposition

CsCeCl14

Computed at

2023-07-19 01:34:01.237514

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: agm005802810).

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 agm005802810
data_agm005802810
_cell_length_a     13.40859
_cell_length_b     13.40859
_cell_length_c     5.49830
_cell_angle_alpha  119.45656
_cell_angle_beta   119.45656
_cell_angle_gamma  92.60450
_cell_volume       693.59627
_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 0.40908 0.59092 1.00000 1.00000
  Ce1 Ce 0.66546 0.33454 0.00000 1.00000
  Cl1 Cl 0.30100 0.69900 0.50000 1.00000
  Cl2 Cl 0.66191 0.33809 0.50000 1.00000
  Cl3 Cl 0.89989 0.38623 0.32594 1.00000
  Cl4 Cl 0.93787 0.68253 0.40791 1.00000
  Cl5 Cl 0.61377 0.10011 0.67406 1.00000
  Cl6 Cl 0.31747 0.06213 0.59209 1.00000
  Cl7 Cl 0.68781 0.76867 0.91891 1.00000
  Cl8 Cl 0.65964 0.90553 0.23863 1.00000
  Cl9 Cl 0.09447 0.34036 0.76137 1.00000
  Cl10 Cl 0.23133 0.31219 0.08109 1.00000
  Cl11 Cl 0.09787 0.70952 0.45104 1.00000
  Cl12 Cl 0.29048 0.90213 0.54896 1.00000
  Cl13 Cl 0.42810 0.29615 0.66321 1.00000
  Cl14 Cl 0.70385 0.57190 0.33679 1.00000
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