CsSr3Ga5(S5Br)2

Alexandria ALEX

Alex-ID: agm010851576 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsSr3Ga5(S5Br)2

Alex-ID

agm010851576

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

579.90

Å³

Cell a

8.8929

Cell b

8.8792

Cell c

9.6864

α angle

118.73

β angle

116.16

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsSr3Ga5(S5Br)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

0.0462

eV/atom

Formation energy

-1.5744

eV/atom

Corrected total energy

-98.7549

Raw total energy

-92.1203

Electronic Structure

Indirect band gap

2.9036

Direct band gap

2.9219

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D5E10_2_spg1

Decomposition

Sr(GaS2)2 Cs4SrBr6 CsSrBr3

Computed at

2024-05-15 20:08:33.663342

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: agm010851576).

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 agm010851576
data_agm010851576
_cell_length_a     8.89293
_cell_length_b     8.87922
_cell_length_c     9.68637
_cell_angle_alpha  118.72860
_cell_angle_beta   116.16228
_cell_angle_gamma  89.96238
_cell_volume       579.89978
_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 0.86211 0.47652 0.23149 1.00000
  Sr1 Sr 0.27032 0.74592 0.19097 1.00000
  Sr2 Sr 0.19875 0.17196 0.77397 1.00000
  Sr3 Sr 0.54901 0.72426 0.80822 1.00000
  Ga1 Ga 0.85415 0.06758 0.32359 1.00000
  Ga2 Ga 0.48626 0.24156 0.32810 1.00000
  Ga3 Ga 0.74246 0.12446 0.65609 1.00000
  Ga4 Ga 0.93266 0.50727 0.68209 1.00000
  Ga5 Ga 0.01264 0.99777 0.99302 1.00000
  S1 S 0.06354 0.33157 0.52651 1.00000
  S2 S 0.46450 0.13106 0.49216 1.00000
  S3 S 0.84252 0.93598 0.47497 1.00000
  S4 S 0.66061 0.52967 0.52165 1.00000
  S5 S 0.58836 0.07537 0.13635 1.00000
  S6 S 0.94652 0.40385 0.86387 1.00000
  S7 S 0.93919 0.87122 0.12617 1.00000
  S8 S 0.22153 0.26010 0.14515 1.00000
  S9 S 0.74676 0.03070 0.83979 1.00000
  S10 S 0.13110 0.78219 0.85819 1.00000
  Br1 Br 0.46288 0.53594 0.98820 1.00000
  Br2 Br 0.27418 0.80504 0.53951 1.00000

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