Cs3Ag9(SbS3)4

Alexandria ALEX

Alex-ID: agm005237552 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula

Cs3Ag9(SbS3)4

Alex-ID

agm005237552

Elements

Sites

Space group

I-4 (#82)

Crystal system

tetragonal

Volume

758.63

Å³

Cell a

9.9606

Cell b

9.9606

Cell c

9.9606

α angle

111.24

β angle

111.24

γ angle

105.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Ag9(SbS3)4

3.00 · 10.7%

9.00 · 32.1%

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0113

eV/atom

Formation energy

-0.6607

eV/atom

Corrected total energy

-112.7491

Raw total energy

-104.7876

Electronic Structure

Indirect band gap

1.6326

Direct band gap

1.6326

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C9D12_0_spg82

Decomposition

CsAg3S2 AgSbS2 Cs2Sb8S13

Computed at

2023-05-12 06:44:40.270279

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: agm005237552).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005237552
data_agm005237552
_cell_length_a     9.96058
_cell_length_b     9.96058
_cell_length_c     9.96058
_cell_angle_alpha  111.24368
_cell_angle_beta   111.24368
_cell_angle_gamma  105.98165
_cell_volume       758.63206
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.67116 0.67116 0.00000 1.00000
  Cs3 Cs 0.32884 0.32884 0.00000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.00825 0.50339 0.85285 1.00000
  Ag3 Ag 0.65054 0.15540 0.14715 1.00000
  Ag4 Ag 0.16362 0.98815 0.49800 1.00000
  Ag5 Ag 0.49015 0.66562 0.50200 1.00000
  Ag6 Ag 0.01185 0.50985 0.17547 1.00000
  Ag7 Ag 0.33438 0.83638 0.82453 1.00000
  Ag8 Ag 0.84460 0.99175 0.49514 1.00000
  Ag9 Ag 0.49661 0.34946 0.50486 1.00000
  Sb1 Sb 0.13800 0.39689 0.51442 1.00000
  Sb2 Sb 0.88247 0.62357 0.48558 1.00000
  Sb3 Sb 0.60311 0.11753 0.74111 1.00000
  Sb4 Sb 0.37643 0.86200 0.25889 1.00000
  S1 S 0.66778 0.69467 0.36890 1.00000
  S2 S 0.32577 0.29888 0.63110 1.00000
  S3 S 0.30533 0.67423 0.97311 1.00000
  S4 S 0.70112 0.33222 0.02689 1.00000
  S5 S 0.09768 0.78907 0.20885 1.00000
  S6 S 0.58022 0.88883 0.79115 1.00000
  S7 S 0.89123 0.12535 0.32864 1.00000
  S8 S 0.79671 0.56259 0.67136 1.00000
  S9 S 0.87465 0.20329 0.76588 1.00000
  S10 S 0.43741 0.10877 0.23412 1.00000
  S11 S 0.11117 0.90232 0.69139 1.00000
  S12 S 0.21093 0.41978 0.30861 1.00000

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