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Sr5GaS6

Alexandria ALEX

Alex-ID: agm003676796 · Space group: C2/m (#12)

Basic Information

Formula
Sr5GaS6
Alex-ID
agm003676796
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.83
ų
Cell a
7.3219
Å
Cell b
7.3226
Å
Cell c
7.3254
Å
α angle
60.01
°
β angle
80.44
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5GaS6
Sr
5.00 · 41.7%
Ga
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-2.0946
eV/atom
Corrected total energy
-61.3765
eV
Raw total energy
-57.3958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9938
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Sr(GaS2)2 Ga SrS

Computed at

2022-04-10 03:54:27.096580

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: agm003676796).

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 agm003676796
data_agm003676796
_cell_length_a     7.32190
_cell_length_b     7.32260
_cell_length_c     7.32545
_cell_angle_alpha  60.01288
_cell_angle_beta   80.43525
_cell_angle_gamma  70.58224
_cell_volume       320.83161
_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
  Sr1 Sr 0.50000 0.16552 0.66897 1.00000
  Sr2 Sr 0.00000 0.33307 0.33386 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 1.00000 0.66693 0.66614 1.00000
  Sr5 Sr 0.50000 0.83448 0.33103 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75529 0.08199 0.32217 1.00000
  S2 S 0.24471 0.59584 0.32217 1.00000
  S3 S 0.24175 0.24096 0.00000 1.00000
  S4 S 0.75825 0.75904 1.00000 1.00000
  S5 S 0.75529 0.40416 0.67783 1.00000
  S6 S 0.24471 0.91801 0.67783 1.00000
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