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CsY2Ag3S5

Alexandria ALEX

Alex-ID: agm019979871 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsY2Ag3S5
Alex-ID
agm019979871
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
531.03
ų
Cell a
7.8058
Å
Cell b
7.8058
Å
Cell c
17.0244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsY2Ag3S5
Cs
2.00 · 9.1%
Y
4.00 · 18.2%
Ag
6.00 · 27.3%
S
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.4984
eV/atom
Corrected total energy
-118.9122
eV
Raw total energy
-112.2776
eV

Electronic Structure

Indirect band gap
1.5363
eV
Direct band gap
1.5363
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

Y2S3 CsAg3S2

Computed at

2024-10-26 05:46:22.247103

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: agm019979871).

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 agm019979871
data_agm019979871
_cell_length_a     7.80582
_cell_length_b     7.80582
_cell_length_c     17.02436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.20752
_cell_volume       531.02994
_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 0.56639 0.43361 0.25000 1.00000
  Cs2 Cs 0.43361 0.56639 0.75000 1.00000
  Y1 Y 0.69379 0.30621 0.90433 1.00000
  Y2 Y 0.30621 0.69379 0.09567 1.00000
  Y3 Y 0.69379 0.30621 0.59567 1.00000
  Y4 Y 0.30621 0.69379 0.40433 1.00000
  Ag1 Ag 0.84929 0.15071 0.25000 1.00000
  Ag2 Ag 0.15071 0.84929 0.75000 1.00000
  Ag3 Ag 0.08131 0.91869 0.45205 1.00000
  Ag4 Ag 0.91869 0.08131 0.54795 1.00000
  Ag5 Ag 0.08131 0.91869 0.04795 1.00000
  Ag6 Ag 0.91869 0.08131 0.95205 1.00000
  S1 S 0.07230 0.92770 0.88639 1.00000
  S2 S 0.92770 0.07230 0.11361 1.00000
  S3 S 0.07230 0.92770 0.61361 1.00000
  S4 S 0.92770 0.07230 0.38639 1.00000
  S5 S 0.68310 0.31690 0.43277 1.00000
  S6 S 0.31690 0.68310 0.56723 1.00000
  S7 S 0.68310 0.31690 0.06723 1.00000
  S8 S 0.31690 0.68310 0.93277 1.00000
  S9 S 0.25219 0.74781 0.25000 1.00000
  S10 S 0.74781 0.25219 0.75000 1.00000
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