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Ce3AsS2

Alexandria ALEX

Alex-ID: agm005648407 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3AsS2
Alex-ID
agm005648407
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
305.02
ų
Cell a
4.3583
Å
Cell b
7.1901
Å
Cell c
10.2141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3AsS2
Ce
6.00 · 50.0%
As
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3855
eV/atom
Formation energy
-1.6738
eV/atom
Corrected total energy
-81.4972
eV
Raw total energy
-78.8434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
35.5172
Total magnetisation
9.3742
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Ce3As2S CeS

Computed at

2023-08-25 03:33:48.062049

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: agm005648407).

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 agm005648407
data_agm005648407
_cell_length_a     4.35826
_cell_length_b     7.19005
_cell_length_c     10.21414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.64245
_cell_volume       305.01777
_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 0.64269 0.28539 0.05595 1.00000
  Ce2 Ce 0.10209 0.20418 0.75000 1.00000
  Ce3 Ce 0.64269 0.28539 0.44405 1.00000
  Ce4 Ce 0.89791 0.79582 0.25000 1.00000
  Ce5 Ce 0.35731 0.71461 0.94405 1.00000
  Ce6 Ce 0.35731 0.71461 0.55595 1.00000
  As1 As 0.24255 0.48511 0.25000 1.00000
  As2 As 0.75745 0.51489 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.51133 0.02266 0.25000 1.00000
  S4 S 0.48867 0.97734 0.75000 1.00000
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