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Zr(AgBr3)2

Alexandria ALEX

Alex-ID: agm005589490 · Space group: R-3 (#148)

Basic Information

Formula
Zr(AgBr3)2
Alex-ID
agm005589490
Elements
3
Sites
9
Space group
R-3 (#148)
Crystal system
trigonal
Volume
277.01
ų
Cell a
7.1115
Å
Cell b
7.1115
Å
Cell c
7.5406
Å
α angle
61.87
°
β angle
61.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(AgBr3)2
Zr
1.00 · 11.1%
Ag
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.8882
eV/atom
Corrected total energy
-32.2818
eV
Raw total energy
-32.2818
eV

Electronic Structure

Indirect band gap
2.0288
eV
Direct band gap
2.0855
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_470_spg148

Decomposition

AgBr ZrBr4

Computed at

2023-07-06 12:23:12.234265

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: agm005589490).

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 agm005589490
data_agm005589490
_cell_length_a     7.11146
_cell_length_b     7.11146
_cell_length_c     7.54061
_cell_angle_alpha  61.86544
_cell_angle_beta   61.86544
_cell_angle_gamma  60.00000
_cell_volume       277.00987
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.19246 0.19246 0.42262 1.00000
  Ag2 Ag 0.80754 0.80754 0.57738 1.00000
  Br1 Br 0.76623 0.09911 0.75738 1.00000
  Br2 Br 0.09911 0.37729 0.75738 1.00000
  Br3 Br 0.37729 0.76623 0.75738 1.00000
  Br4 Br 0.23377 0.90089 0.24262 1.00000
  Br5 Br 0.90089 0.62271 0.24262 1.00000
  Br6 Br 0.62271 0.23377 0.24262 1.00000
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