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Sr6As2Br3Cl

Alexandria ALEX

Alex-ID: agm004597489 · Space group: C2/m (#12)

Basic Information

Formula
Sr6As2Br3Cl
Alex-ID
agm004597489
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.06
ų
Cell a
4.5568
Å
Cell b
9.0372
Å
Cell c
10.1116
Å
α angle
103.96
°
β angle
103.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6As2Br3Cl
Sr
6.00 · 50.0%
As
2.00 · 16.7%
Br
3.00 · 25.0%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-1.5967
eV/atom
Corrected total energy
-44.8695
eV
Raw total energy
-44.8695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
5.1278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sr3AsCl3 Sr3AsBr3 Sr2AsBr Sr

Computed at

2022-06-27 01:29:09.149654

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: agm004597489).

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 agm004597489
data_agm004597489
_cell_length_a     4.55679
_cell_length_b     9.03721
_cell_length_c     10.11156
_cell_angle_alpha  103.96135
_cell_angle_beta   103.02205
_cell_angle_gamma  90.00000
_cell_volume       393.05627
_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 0.33650 0.89744 0.67300 1.00000
  Sr2 Sr 0.67419 0.56204 0.34838 1.00000
  Sr3 Sr 0.66350 0.10256 0.32700 1.00000
  Sr4 Sr 0.00577 0.24641 0.01154 1.00000
  Sr5 Sr 0.99423 0.75359 0.98846 1.00000
  Sr6 Sr 0.32581 0.43796 0.65162 1.00000
  As1 As 0.83743 0.67520 0.67487 1.00000
  As2 As 0.16257 0.32480 0.32513 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83373 0.16462 0.66745 1.00000
  Br3 Br 0.16627 0.83538 0.33255 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
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