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Sr6AsP2Br3

Alexandria ALEX

Alex-ID: agm004597451 · Space group: C2/m (#12)

Basic Information

Formula
Sr6AsP2Br3
Alex-ID
agm004597451
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.33
ų
Cell a
7.8078
Å
Cell b
7.8078
Å
Cell c
7.9273
Å
α angle
99.44
°
β angle
99.44
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6AsP2Br3
Sr
6.00 · 50.0%
As
1.00 · 8.3%
P
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.5738
eV/atom
Corrected total energy
-49.5104
eV
Raw total energy
-49.5104
eV

Electronic Structure

Indirect band gap
1.5860
eV
Direct band gap
1.5860
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sr2AsBr Sr2PBr

Computed at

2022-06-28 16:40:34.552299

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: agm004597451).

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 agm004597451
data_agm004597451
_cell_length_a     7.80775
_cell_length_b     7.80775
_cell_length_c     7.92734
_cell_angle_alpha  99.43687
_cell_angle_beta   99.43687
_cell_angle_gamma  120.00912
_cell_volume       395.32927
_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 0.93071 0.59190 0.79188 1.00000
  Sr2 Sr 0.73062 0.73062 0.20852 1.00000
  Sr3 Sr 0.06929 0.40810 0.20812 1.00000
  Sr4 Sr 0.59190 0.93071 0.79188 1.00000
  Sr5 Sr 0.26938 0.26938 0.79148 1.00000
  Sr6 Sr 0.40810 0.06929 0.20812 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33344 0.66656 0.00000 1.00000
  P2 P 0.66656 0.33344 0.00000 1.00000
  Br1 Br 0.16736 0.83264 0.50000 1.00000
  Br2 Br 0.83264 0.16736 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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