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Ca2AgS9

Alexandria ALEX

Alex-ID: agm102000269 · Space group: P1 (#1)

Basic Information

Formula
Ca2AgS9
Alex-ID
agm102000269
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.98
ų
Cell a
4.0629
Å
Cell b
9.0205
Å
Cell c
8.6807
Å
α angle
102.24
°
β angle
75.38
°
γ angle
83.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AgS9
Ca
2.00 · 16.7%
Ag
1.00 · 8.3%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-1.0771
eV/atom
Corrected total energy
-56.9278
eV
Raw total energy
-50.9566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

AgS2 AgS9 CaS

Computed at

2025-05-24 01:58:11

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: agm102000269).

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 agm102000269
data_agm102000269
_cell_length_a     4.06295
_cell_length_b     9.02046
_cell_length_c     8.68073
_cell_angle_alpha  102.23999
_cell_angle_beta   75.37725
_cell_angle_gamma  83.34823
_cell_volume       295.97838
_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
  Ca1 Ca 0.29048 0.29325 0.60967 1.00000
  Ca2 Ca 0.90435 0.72190 0.34903 1.00000
  Ag1 Ag 0.22874 0.02112 0.10698 1.00000
  S1 S 0.20369 0.10727 0.85294 1.00000
  S2 S 0.63664 0.40697 0.85766 1.00000
  S3 S 0.38829 0.55783 0.47495 1.00000
  S4 S 0.61741 0.63410 0.86036 1.00000
  S5 S 0.50182 0.75950 0.10544 1.00000
  S6 S 0.26858 0.89911 0.69166 1.00000
  S7 S 0.73615 0.40902 0.26339 1.00000
  S8 S 0.28760 0.95773 0.47100 1.00000
  S9 S 0.93624 0.23221 0.35692 1.00000
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