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Ce4AsS2

Alexandria ALEX

Alex-ID: agm096073483 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce4AsS2
Alex-ID
agm096073483
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
190.41
ų
Cell a
6.9395
Å
Cell b
4.0005
Å
Cell c
6.8586
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4AsS2
Ce
4.00 · 57.1%
As
1.00 · 14.3%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
-1.5636
eV/atom
Corrected total energy
-47.5853
eV
Raw total energy
-46.2584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.2721
Total magnetisation
4.2127
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Ce3As2S Ce CeS

Computed at

2025-04-11 13:00:50

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: agm096073483).

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 agm096073483
data_agm096073483
_cell_length_a     6.93948
_cell_length_b     4.00055
_cell_length_c     6.85859
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97116
_cell_angle_gamma  90.00000
_cell_volume       190.40623
_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 0.23786 0.50000 0.66694 1.00000
  Ce2 Ce 0.23749 0.00000 0.16420 1.00000
  Ce3 Ce 0.76251 0.00000 0.83580 1.00000
  Ce4 Ce 0.76214 0.50000 0.33306 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
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