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Zn2Ag2Br7

Alexandria ALEX

Alex-ID: agm005569002 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Ag2Br7
Alex-ID
agm005569002
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
449.44
ų
Cell a
7.2598
Å
Cell b
7.2598
Å
Cell c
10.4915
Å
α angle
99.67
°
β angle
99.67
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ag2Br7
Zn
2.00 · 18.2%
Ag
2.00 · 18.2%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.5275
eV/atom
Corrected total energy
-25.7720
eV
Raw total energy
-25.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.0292
Total magnetisation
-0.0050
μB

Additional Information

Prototype ID

A2B2C7_375_spg12

Decomposition

Zn(AgBr2)2 Br ZnBr2

Computed at

2023-06-05 05:15:03.564333

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: agm005569002).

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 agm005569002
data_agm005569002
_cell_length_a     7.25983
_cell_length_b     7.25983
_cell_length_c     10.49149
_cell_angle_alpha  99.67342
_cell_angle_beta   99.67341
_cell_angle_gamma  120.29062
_cell_volume       449.44212
_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
  Zn1 Zn 0.80988 0.80988 0.25878 1.00000
  Zn2 Zn 0.19012 0.19012 0.74122 1.00000
  Ag1 Ag 0.65773 0.34227 0.00000 1.00000
  Ag2 Ag 0.34227 0.65773 1.00000 1.00000
  Br1 Br 0.96379 0.29667 0.84199 1.00000
  Br2 Br 0.70333 0.03621 0.15801 1.00000
  Br3 Br 0.03621 0.70333 0.15801 1.00000
  Br4 Br 0.29667 0.96379 0.84199 1.00000
  Br5 Br 0.00000 0.00000 0.50000 1.00000
  Br6 Br 0.45263 0.45263 0.19162 1.00000
  Br7 Br 0.54737 0.54737 0.80838 1.00000
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