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CsCe2(AgS3)2

Alexandria ALEX

Alex-ID: agm004575855 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsCe2(AgS3)2
Alex-ID
agm004575855
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
323.70
ų
Cell a
7.5066
Å
Cell b
8.3895
Å
Cell c
7.7677
Å
α angle
120.71
°
β angle
99.41
°
γ angle
52.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCe2(AgS3)2
Cs
1.00 · 9.1%
Ce
2.00 · 18.2%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-1.4319
eV/atom
Corrected total energy
-58.9422
eV
Raw total energy
-54.9615
eV

Electronic Structure

Indirect band gap
0.2348
eV
Direct band gap
0.2872
eV
DOS at Fermi level
1.6867
Total magnetisation
0.9040
μB

Additional Information

Prototype ID

AB2C2D6_474_spg2

Decomposition

Ce3AgS6 CeS3 Ag2S CsCeAgS3

Computed at

2022-06-25 23:55:14.348190

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: agm004575855).

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 agm004575855
data_agm004575855
_cell_length_a     7.50663
_cell_length_b     8.38951
_cell_length_c     7.76768
_cell_angle_alpha  120.71175
_cell_angle_beta   99.41432
_cell_angle_gamma  52.11087
_cell_volume       323.69774
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.81809 0.36758 0.85598 1.00000
  Ce2 Ce 0.18191 0.63242 0.14402 1.00000
  Ag1 Ag 0.07348 0.78358 0.77933 1.00000
  Ag2 Ag 0.92652 0.21642 0.22067 1.00000
  S1 S 0.36575 0.76180 0.01652 1.00000
  S2 S 0.02548 0.42985 0.17865 1.00000
  S3 S 0.16803 0.87395 0.56819 1.00000
  S4 S 0.97452 0.57015 0.82135 1.00000
  S5 S 0.83197 0.12605 0.43181 1.00000
  S6 S 0.63425 0.23820 0.98348 1.00000
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