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Ba2Ce(AgS3)2

Alexandria ALEX

Alex-ID: agm004573441 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ce(AgS3)2
Alex-ID
agm004573441
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
329.29
ų
Cell a
7.4564
Å
Cell b
7.4564
Å
Cell c
8.0812
Å
α angle
62.53
°
β angle
62.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ce(AgS3)2
Ba
2.00 · 18.2%
Ce
1.00 · 9.1%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2468
eV/atom
Formation energy
-1.3968
eV/atom
Corrected total energy
-55.6115
eV
Raw total energy
-51.6307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4107
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

BaCeS3 BaS2 CeS3 Ba2Ag8S7

Computed at

2022-06-24 22:56:52.389194

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: agm004573441).

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 agm004573441
data_agm004573441
_cell_length_a     7.45636
_cell_length_b     7.45636
_cell_length_c     8.08115
_cell_angle_alpha  62.52623
_cell_angle_beta   62.52623
_cell_angle_gamma  60.00000
_cell_volume       329.29102
_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
  Ba1 Ba 0.78494 0.78494 0.64519 1.00000
  Ba2 Ba 0.21506 0.21506 0.35481 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.42273 0.42273 0.73181 1.00000
  Ag2 Ag 0.57727 0.57727 0.26819 1.00000
  S1 S 0.75837 0.75837 0.27568 1.00000
  S2 S 0.20758 0.75837 0.27568 1.00000
  S3 S 0.75837 0.20758 0.27568 1.00000
  S4 S 0.24163 0.79242 0.72432 1.00000
  S5 S 0.79242 0.24163 0.72432 1.00000
  S6 S 0.24163 0.24163 0.72432 1.00000
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