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HEAS Data Platform · Materials Science Database

Ce3SiAgS7

Alexandria ALEX

Alex-ID: agm003229727 · Space group: P6_3 (#173)

Alexandria Database API

Basic Information

Formula
Ce3SiAgS7
Alex-ID
agm003229727
Elements
4
Sites
24
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
534.76
ų
Cell a
10.3385
Å
Cell b
10.3385
Å
Cell c
5.7771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3SiAgS7
Ce
6.00 · 25.0%
Si
2.00 · 8.3%
Ag
2.00 · 8.3%
S
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-1.8363
eV/atom
Corrected total energy
-154.0080
eV
Raw total energy
-144.7195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.9957
Total magnetisation
6.0180
μB

Additional Information

Prototype ID

ABC3D7_6_spg173

Decomposition

Ce3S5 SiS2 Ag

Computed at

2021-12-11 14:06:58.423777

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: agm003229727).

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 agm003229727
data_agm003229727
_cell_length_a     10.33852
_cell_length_b     10.33852
_cell_length_c     5.77712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       534.75967
_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 0.12365 0.35931 0.24786 1.00000
  Ce2 Ce 0.87635 0.64069 0.74786 1.00000
  Ce3 Ce 0.64069 0.76435 0.24786 1.00000
  Ce4 Ce 0.23565 0.87635 0.24786 1.00000
  Ce5 Ce 0.76435 0.12365 0.74786 1.00000
  Ce6 Ce 0.35931 0.23565 0.74786 1.00000
  Si1 Si 0.33333 0.66667 0.65980 1.00000
  Si2 Si 0.66667 0.33333 0.15980 1.00000
  Ag1 Ag 0.00000 0.00000 0.30792 1.00000
  Ag2 Ag 0.00000 0.00000 0.80792 1.00000
  S1 S 0.33333 0.66667 0.02627 1.00000
  S2 S 0.66667 0.33333 0.52627 1.00000
  S3 S 0.40953 0.52467 0.51573 1.00000
  S4 S 0.59047 0.47533 0.01573 1.00000
  S5 S 0.47533 0.88486 0.51573 1.00000
  S6 S 0.11514 0.59047 0.51573 1.00000
  S7 S 0.88486 0.40953 0.01573 1.00000
  S8 S 0.52467 0.11514 0.01573 1.00000
  S9 S 0.09096 0.26815 0.76388 1.00000
  S10 S 0.90904 0.73185 0.26388 1.00000
  S11 S 0.73185 0.82281 0.76388 1.00000
  S12 S 0.17719 0.90904 0.76388 1.00000
  S13 S 0.82281 0.09096 0.26388 1.00000
  S14 S 0.26815 0.17719 0.26388 1.00000
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