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Ce4As3S

Alexandria ALEX

Alex-ID: agm014785704 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ce4As3S
Alex-ID
agm014785704
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
205.99
ų
Cell a
4.1786
Å
Cell b
5.9080
Å
Cell c
8.3441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.6608
eV/atom
Corrected total energy
-55.0979
eV
Raw total energy
-54.4345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
19.6962
Total magnetisation
3.1567
μB

Additional Information

Prototype ID

AB3C4_290_spg65

Decomposition

Ce3As2S Ce5As4S

Computed at

2024-12-12 08:14:27

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: agm014785704).

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 agm014785704
data_agm014785704
_cell_length_a     4.17861
_cell_length_b     5.90803
_cell_length_c     8.34408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.99330
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.25544 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Ce4 Ce 0.00000 0.50000 0.74456 1.00000
  As1 As 0.00000 0.00000 0.74919 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.25081 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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