Navigation

HEAS Data Platform · Materials Science Database

Ce4GeAsS2

Alexandria ALEX

Alex-ID: agm004853643 · Space group: Imma (#74)

Basic Information

Formula
Ce4GeAsS2
Alex-ID
agm004853643
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
399.28
ų
Cell a
8.2655
Å
Cell b
8.2654
Å
Cell c
8.2560
Å
α angle
119.96
°
β angle
119.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4GeAsS2
Ce
8.00 · 50.0%
Ge
2.00 · 12.5%
As
2.00 · 12.5%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.7194
eV/atom
Corrected total energy
-110.0248
eV
Raw total energy
-107.3709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
35.9589
Total magnetisation
5.4708
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ce4GeS3 CeGe CeAs

Computed at

2023-02-08 05:25:21.919946

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: agm004853643).

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 agm004853643
data_agm004853643
_cell_length_a     8.26545
_cell_length_b     8.26539
_cell_length_c     8.25600
_cell_angle_alpha  119.96297
_cell_angle_beta   119.96378
_cell_angle_gamma  89.99721
_cell_volume       399.27759
_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 0.25837 0.75250 0.00544 1.00000
  Ce2 Ce 0.74751 0.24163 0.49458 1.00000
  Ce3 Ce 0.25253 0.75842 0.50549 1.00000
  Ce4 Ce 0.74156 0.24747 0.99454 1.00000
  Ce5 Ce 0.74725 0.75275 0.00611 1.00000
  Ce6 Ce 0.74724 0.75277 0.49389 1.00000
  Ce7 Ce 0.25275 0.24724 0.50611 1.00000
  Ce8 Ce 0.25279 0.24722 0.99385 1.00000
  Ge1 Ge 0.49999 0.49999 0.49998 1.00000
  Ge2 Ge 0.00000 0.00002 0.99999 1.00000
  As1 As 0.00002 0.49997 0.00004 1.00000
  As2 As 0.99999 0.50001 0.49999 1.00000
  S1 S 0.50002 0.99997 0.00004 1.00000
  S2 S 0.49998 0.00002 0.50000 1.00000
  S3 S 0.00001 0.00002 0.49999 1.00000
  S4 S 0.49997 0.50000 0.99995 1.00000
Get direct link