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Ce4As3S

Alexandria ALEX

Alex-ID: agm006016885 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce4As3S
Alex-ID
agm006016885
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.54
ų
Cell a
4.1776
Å
Cell b
4.1776
Å
Cell c
13.8112
Å
α angle
81.30
°
β angle
81.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4As3S
As
3.00 · 37.5%
S
1.00 · 12.5%
Ce
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.6592
eV/atom
Corrected total energy
-55.0850
eV
Raw total energy
-54.4215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6051
Total magnetisation
3.1115
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Ce3As2S Ce5As4S

Computed at

2023-10-06 18:21:37.473327

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: agm006016885).

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 agm006016885
data_agm006016885
_cell_length_a     4.17763
_cell_length_b     4.17763
_cell_length_c     13.81118
_cell_angle_alpha  81.30115
_cell_angle_beta   81.30115
_cell_angle_gamma  60.00000
_cell_volume       205.53981
_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
  As1 As 0.74827 0.74827 0.75520 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.25173 0.25173 0.24480 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.62735 0.62735 0.11794 1.00000
  Ce2 Ce 0.87594 0.87594 0.37219 1.00000
  Ce3 Ce 0.37265 0.37265 0.88206 1.00000
  Ce4 Ce 0.12406 0.12406 0.62781 1.00000
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