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CeAg5S6

Alexandria ALEX

Alex-ID: agm003676792 · Space group: C2/m (#12)

Basic Information

Formula
CeAg5S6
Alex-ID
agm003676792
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.71
ų
Cell a
6.6683
Å
Cell b
6.7237
Å
Cell c
6.5777
Å
α angle
59.26
°
β angle
80.10
°
γ angle
70.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAg5S6
Ce
1.00 · 8.3%
Ag
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.7284
eV/atom
Corrected total energy
-53.6952
eV
Raw total energy
-49.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

AgS2 Ag2S CeS3

Computed at

2022-04-10 03:52:09.273332

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: agm003676792).

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 agm003676792
data_agm003676792
_cell_length_a     6.66829
_cell_length_b     6.72372
_cell_length_c     6.57770
_cell_angle_alpha  59.26291
_cell_angle_beta   80.09800
_cell_angle_gamma  70.33879
_cell_volume       238.70817
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.15398 0.69205 1.00000
  Ag2 Ag 0.00000 0.32743 0.34514 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.67257 0.65486 1.00000
  Ag5 Ag 0.50000 0.84602 0.30795 1.00000
  S1 S 0.73443 0.06387 0.34023 1.00000
  S2 S 0.26557 0.59590 0.34023 1.00000
  S3 S 0.22902 0.27813 1.00000 1.00000
  S4 S 0.77098 0.72187 0.00000 1.00000
  S5 S 0.73443 0.40410 0.65977 1.00000
  S6 S 0.26557 0.93613 0.65977 1.00000
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