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Ce2AsS

Alexandria ALEX

Alex-ID: agm005673201 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ce2AsS
Alex-ID
agm005673201
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
205.03
ų
Cell a
4.0938
Å
Cell b
4.0938
Å
Cell c
14.1260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AsS
Ce
4.00 · 50.0%
As
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-1.7822
eV/atom
Corrected total energy
-55.5472
eV
Raw total energy
-54.2203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3506
Total magnetisation
3.8327
μB

Additional Information

Prototype ID

ABC2_744_spg194

Decomposition

Ce3As2S CeS

Computed at

2023-07-13 14:58:10.631804

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: agm005673201).

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 agm005673201
data_agm005673201
_cell_length_a     4.09384
_cell_length_b     4.09384
_cell_length_c     14.12596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.02682
_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 0.33333 0.66667 0.37795 1.00000
  Ce2 Ce 0.66667 0.33333 0.87795 1.00000
  Ce3 Ce 0.66667 0.33333 0.62205 1.00000
  Ce4 Ce 0.33333 0.66667 0.12205 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  S1 S 0.66667 0.33333 0.25000 1.00000
  S2 S 0.33333 0.66667 0.75000 1.00000
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