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SrAgGeBr5

Alexandria ALEX

Alex-ID: agm005063705 · Space group: C2/c (#15)

Basic Information

Formula
SrAgGeBr5
Alex-ID
agm005063705
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
578.82
ų
Cell a
7.8909
Å
Cell b
7.8909
Å
Cell c
11.0150
Å
α angle
107.00
°
β angle
107.00
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAgGeBr5
Sr
2.00 · 12.5%
Ag
2.00 · 12.5%
Ge
2.00 · 12.5%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.9999
eV/atom
Corrected total energy
-51.0437
eV
Raw total energy
-51.0437
eV

Electronic Structure

Indirect band gap
2.5149
eV
Direct band gap
2.5371
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_185_spg15

Decomposition

AgBr SrBr2 GeBr2

Computed at

2022-07-12 19:46:08.578553

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: agm005063705).

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 agm005063705
data_agm005063705
_cell_length_a     7.89090
_cell_length_b     7.89090
_cell_length_c     11.01504
_cell_angle_alpha  106.99871
_cell_angle_beta   106.99871
_cell_angle_gamma  105.47929
_cell_volume       578.81972
_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 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.68617 0.31383 0.25000 1.00000
  Ag2 Ag 0.31383 0.68617 0.75000 1.00000
  Ge1 Ge 0.36729 0.63271 0.25000 1.00000
  Ge2 Ge 0.63271 0.36729 0.75000 1.00000
  Br1 Br 0.11878 0.88122 0.25000 1.00000
  Br2 Br 0.88122 0.11878 0.75000 1.00000
  Br3 Br 0.01668 0.36106 0.21637 1.00000
  Br4 Br 0.98332 0.63894 0.78363 1.00000
  Br5 Br 0.63894 0.98332 0.28363 1.00000
  Br6 Br 0.36106 0.01668 0.71637 1.00000
  Br7 Br 0.66403 0.62180 0.43612 1.00000
  Br8 Br 0.33597 0.37820 0.56388 1.00000
  Br9 Br 0.37820 0.33597 0.06388 1.00000
  Br10 Br 0.62180 0.66403 0.93612 1.00000
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