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CsZn2Ag2Br7

Alexandria ALEX

Alex-ID: agm032206874 · Space group: Fmm2 (#42)

Basic Information

Formula
CsZn2Ag2Br7
Alex-ID
agm032206874
Elements
4
Sites
12
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
414.88
ų
Cell a
6.9523
Å
Cell b
6.9444
Å
Cell c
9.8028
Å
α angle
107.55
°
β angle
107.59
°
γ angle
98.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZn2Ag2Br7
Cs
1.00 · 8.3%
Zn
2.00 · 16.7%
Ag
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8811
eV/atom
Corrected total energy
-31.3990
eV
Raw total energy
-31.3990
eV

Electronic Structure

Indirect band gap
2.4619
eV
Direct band gap
2.6283
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_152_spg44

Decomposition

Zn(AgBr2)2 Cs2ZnBr4 ZnBr2

Computed at

2025-01-01 12:36:25

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: agm032206874).

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 agm032206874
data_agm032206874
_cell_length_a     6.95229
_cell_length_b     6.94438
_cell_length_c     9.80278
_cell_angle_alpha  107.54616
_cell_angle_beta   107.58586
_cell_angle_gamma  98.56972
_cell_volume       414.88346
_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
  Cs1 Cs 0.01255 0.98477 0.00031 1.00000
  Zn1 Zn 0.29998 0.46715 0.76842 1.00000
  Zn2 Zn 0.53324 0.70019 0.23158 1.00000
  Ag1 Ag 0.18838 0.81207 0.49953 1.00000
  Ag2 Ag 0.68759 0.31344 0.50033 1.00000
  Br1 Br 0.39908 0.82492 0.78143 1.00000
  Br2 Br 0.77230 0.70313 0.47371 1.00000
  Br3 Br 0.17636 0.59786 0.21872 1.00000
  Br4 Br 0.61910 0.04464 0.21865 1.00000
  Br5 Br 0.29800 0.22904 0.52630 1.00000
  Br6 Br 0.95617 0.37776 0.78102 1.00000
  Br7 Br 0.55724 0.44535 1.00000 1.00000
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