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Ce7AsCl12

Alexandria ALEX

Alex-ID: agm005807623 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ce7AsCl12
Alex-ID
agm005807623
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
609.94
ų
Cell a
9.1280
Å
Cell b
9.1280
Å
Cell c
9.1280
Å
α angle
108.28
°
β angle
108.28
°
γ angle
108.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7AsCl12
Ce
7.00 · 35.0%
As
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-2.2739
eV/atom
Corrected total energy
-106.7103
eV
Raw total energy
-106.7103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
48.2670
Total magnetisation
8.6767
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ce2Cl5 Ce2AsCl2 Ce

Computed at

2023-07-15 17:28:28.804723

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: agm005807623).

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 agm005807623
data_agm005807623
_cell_length_a     9.12799
_cell_length_b     9.12799
_cell_length_c     9.12799
_cell_angle_alpha  108.27909
_cell_angle_beta   108.27909
_cell_angle_gamma  108.27909
_cell_volume       609.94233
_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
  Ce1 Ce 0.95541 0.65446 0.87150 1.00000
  Ce2 Ce 0.34554 0.12850 0.04459 1.00000
  Ce3 Ce 0.12850 0.04459 0.34554 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Ce5 Ce 0.87150 0.95541 0.65446 1.00000
  Ce6 Ce 0.65446 0.87150 0.95541 1.00000
  Ce7 Ce 0.04459 0.34554 0.12850 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92270 0.30621 0.77971 1.00000
  Cl2 Cl 0.69379 0.22029 0.07730 1.00000
  Cl3 Cl 0.47679 0.16003 0.38872 1.00000
  Cl4 Cl 0.83997 0.61128 0.52321 1.00000
  Cl5 Cl 0.22029 0.07730 0.69379 1.00000
  Cl6 Cl 0.61128 0.52321 0.83997 1.00000
  Cl7 Cl 0.38872 0.47679 0.16003 1.00000
  Cl8 Cl 0.77971 0.92270 0.30621 1.00000
  Cl9 Cl 0.16003 0.38872 0.47679 1.00000
  Cl10 Cl 0.52321 0.83997 0.61128 1.00000
  Cl11 Cl 0.30621 0.77971 0.92270 1.00000
  Cl12 Cl 0.07730 0.69379 0.22029 1.00000
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