CsSr3Ga5(S5Cl)2

Alexandria ALEX

Alex-ID: agm010851972 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsSr3Ga5(S5Cl)2

Alex-ID

agm010851972

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

541.83

Å³

Cell a

8.8025

Cell b

8.2926

Cell c

9.5888

α angle

115.79

β angle

117.92

γ angle

88.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsSr3Ga5(S5Cl)2

1.00 · 4.8%

3.00 · 14.3%

5.00 · 23.8%

10.00 · 47.6%

2.00 · 9.5%

Energy & Stability

Energy above hull

0.0415

eV/atom

Formation energy

-1.6785

eV/atom

Corrected total energy

-100.1023

Raw total energy

-93.4677

Electronic Structure

Indirect band gap

2.9599

Direct band gap

2.9830

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D5E10_2_spg1

Decomposition

Sr(GaS2)2 CsSrCl3 CsGaS2

Computed at

2024-05-10 18:26:19.346058

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: agm010851972).

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 agm010851972
data_agm010851972
_cell_length_a     8.80246
_cell_length_b     8.29257
_cell_length_c     9.58878
_cell_angle_alpha  115.78578
_cell_angle_beta   117.92112
_cell_angle_gamma  88.85188
_cell_volume       541.83376
_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 0.86612 0.49253 0.23341 1.00000
  Sr1 Sr 0.28642 0.70584 0.19768 1.00000
  Sr2 Sr 0.24413 0.12336 0.77860 1.00000
  Sr3 Sr 0.57642 0.67701 0.80304 1.00000
  Ga1 Ga 0.86222 0.07609 0.33691 1.00000
  Ga2 Ga 0.48002 0.24694 0.31313 1.00000
  Ga3 Ga 0.73415 0.13317 0.65645 1.00000
  Ga4 Ga 0.92478 0.52649 0.67405 1.00000
  Ga5 Ga 0.00940 0.01322 0.00337 1.00000
  S1 S 0.07036 0.34460 0.54524 1.00000
  S2 S 0.44549 0.11890 0.46847 1.00000
  S3 S 0.85781 0.94490 0.50278 1.00000
  S4 S 0.64501 0.54513 0.48752 1.00000
  S5 S 0.58515 0.07081 0.13086 1.00000
  S6 S 0.88049 0.43917 0.85114 1.00000
  S7 S 0.96377 0.88403 0.15698 1.00000
  S8 S 0.21167 0.28269 0.12764 1.00000
  S9 S 0.73061 0.03695 0.84495 1.00000
  S10 S 0.13335 0.80188 0.86764 1.00000
  Cl1 Cl 0.45209 0.51161 0.97649 1.00000
  Cl2 Cl 0.29053 0.77468 0.54362 1.00000

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