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Ce6Si7Cl3

Alexandria ALEX

Alex-ID: agm008106958 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ce6Si7Cl3
Alex-ID
agm008106958
Elements
3
Sites
32
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
746.69
ų
Cell a
4.0288
Å
Cell b
11.3631
Å
Cell c
16.3103
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Si7Cl3
Ce
12.00 · 37.5%
Si
14.00 · 43.8%
Cl
6.00 · 18.8%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.1709
eV/atom
Corrected total energy
-192.1194
eV
Raw total energy
-192.1194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
63.6731
Total magnetisation
10.1562
μB

Additional Information

Prototype ID

A3B6C7_0_spg59

Decomposition

Ce3Si4 CeSiCl

Computed at

2024-12-04 14:33:11

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: agm008106958).

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 agm008106958
data_agm008106958
_cell_length_a     4.02884
_cell_length_b     11.36310
_cell_length_c     16.31026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       746.68536
_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 0.00000 0.16164 0.00000 1.00000
  Ce2 Ce 0.50000 0.83836 0.50000 1.00000
  Ce3 Ce 0.00000 0.14530 0.25601 1.00000
  Ce4 Ce 0.50000 0.85470 0.24399 1.00000
  Ce5 Ce 0.00000 0.14530 0.74399 1.00000
  Ce6 Ce 0.50000 0.85470 0.75601 1.00000
  Ce7 Ce 0.00000 0.44573 0.37848 1.00000
  Ce8 Ce 0.50000 0.55427 0.12152 1.00000
  Ce9 Ce 0.00000 0.44573 0.62152 1.00000
  Ce10 Ce 0.50000 0.55427 0.87848 1.00000
  Ce11 Ce 0.00000 0.14504 0.50000 1.00000
  Ce12 Ce 0.50000 0.85496 0.00000 1.00000
  Si1 Si 0.50000 0.35677 0.50000 1.00000
  Si2 Si 0.00000 0.64323 0.00000 1.00000
  Si3 Si 0.00000 0.92816 0.37556 1.00000
  Si4 Si 0.50000 0.07184 0.12444 1.00000
  Si5 Si 0.00000 0.92816 0.62444 1.00000
  Si6 Si 0.50000 0.07184 0.87556 1.00000
  Si7 Si 0.50000 0.25223 0.37333 1.00000
  Si8 Si 0.00000 0.74777 0.12667 1.00000
  Si9 Si 0.50000 0.25223 0.62667 1.00000
  Si10 Si 0.00000 0.74777 0.87333 1.00000
  Si11 Si 0.50000 0.04177 0.37739 1.00000
  Si12 Si 0.00000 0.95823 0.12261 1.00000
  Si13 Si 0.00000 0.95823 0.87739 1.00000
  Si14 Si 0.50000 0.04177 0.62261 1.00000
  Cl1 Cl 0.00000 0.39255 0.19433 1.00000
  Cl2 Cl 0.50000 0.60745 0.30567 1.00000
  Cl3 Cl 0.50000 0.35989 0.00000 1.00000
  Cl4 Cl 0.00000 0.64011 0.50000 1.00000
  Cl5 Cl 0.00000 0.39255 0.80567 1.00000
  Cl6 Cl 0.50000 0.60745 0.69433 1.00000
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