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Sr3Ag(Br3Cl)2

Alexandria ALEX

Alex-ID: agm004662425 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ag(Br3Cl)2
Alex-ID
agm004662425
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.75
ų
Cell a
6.6596
Å
Cell b
8.8525
Å
Cell c
8.5165
Å
α angle
121.31
°
β angle
93.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ag(Br3Cl)2
Sr
3.00 · 25.0%
Ag
1.00 · 8.3%
Br
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-1.7716
eV/atom
Corrected total energy
-41.7237
eV
Raw total energy
-41.7237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0649
eV
DOS at Fermi level
6.7535
Total magnetisation
0.6838
μB

Additional Information

Prototype ID

AB2C3D6_0_spg164

Decomposition

SrBr2 AgBr SrCl2 Br

Computed at

2022-06-26 22:38:28.042359

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: agm004662425).

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 agm004662425
data_agm004662425
_cell_length_a     6.65962
_cell_length_b     8.85255
_cell_length_c     8.51650
_cell_angle_alpha  121.31411
_cell_angle_beta   93.65390
_cell_angle_gamma  90.00000
_cell_volume       427.75304
_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 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sr3 Sr 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.75810 0.32981 0.17366 1.00000
  Br2 Br 0.24190 0.67019 0.82634 1.00000
  Br3 Br 0.73129 0.86342 0.72684 1.00000
  Br4 Br 0.26871 0.13658 0.27316 1.00000
  Br5 Br 0.24190 0.15615 0.82634 1.00000
  Br6 Br 0.75810 0.84385 0.17366 1.00000
  Cl1 Cl 0.26803 0.66800 0.33600 1.00000
  Cl2 Cl 0.73197 0.33200 0.66400 1.00000
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