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Sr8As4Br3Cl

Alexandria ALEX

Alex-ID: agm048008331 · Space group: R-3m (#166)

Basic Information

Formula
Sr8As4Br3Cl
Alex-ID
agm048008331
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
535.63
ų
Cell a
9.1088
Å
Cell b
9.1088
Å
Cell c
9.1088
Å
α angle
60.10
°
β angle
60.10
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8As4Br3Cl
Sr
8.00 · 50.0%
As
4.00 · 25.0%
Br
3.00 · 18.8%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.6421
eV/atom
Corrected total energy
-64.6605
eV
Raw total energy
-64.6605
eV

Electronic Structure

Indirect band gap
1.3490
eV
Direct band gap
1.3490
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sr2AsCl Sr2AsBr

Computed at

2024-11-01 16:59:04.171974

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: agm048008331).

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 agm048008331
data_agm048008331
_cell_length_a     9.10879
_cell_length_b     9.10879
_cell_length_c     9.10879
_cell_angle_alpha  60.10176
_cell_angle_beta   60.10176
_cell_angle_gamma  60.10176
_cell_volume       535.63364
_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 0.76076 0.76076 0.26407 1.00000
  Sr2 Sr 0.76076 0.26407 0.76076 1.00000
  Sr3 Sr 0.73754 0.73754 0.73754 1.00000
  Sr4 Sr 0.26407 0.76076 0.76076 1.00000
  Sr5 Sr 0.73593 0.23924 0.23924 1.00000
  Sr6 Sr 0.26246 0.26246 0.26246 1.00000
  Sr7 Sr 0.23924 0.73593 0.23924 1.00000
  Sr8 Sr 0.23924 0.23924 0.73593 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.50000 0.00000 0.50000 1.00000
  As4 As 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
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