Zn(AgBr2)3

Alexandria ALEX

Alex-ID: agm005994340 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Zn(AgBr2)3

Alex-ID

agm005994340

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

627.72

Å³

Cell a

7.0844

Cell b

9.8049

Cell c

9.8050

α angle

104.64

β angle

79.28

γ angle

79.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(AgBr2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0413

eV/atom

Formation energy

-0.4290

eV/atom

Corrected total energy

-48.3189

Raw total energy

-48.3189

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0028

DOS at Fermi level

13.2733

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_1573_spg9

Decomposition

Zn(AgBr2)2 AgBr Br

Computed at

2023-09-23 22:49:58

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: agm005994340).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005994340
data_agm005994340
_cell_length_a     7.08444
_cell_length_b     9.80486
_cell_length_c     9.80501
_cell_angle_alpha  104.63991
_cell_angle_beta   79.28163
_cell_angle_gamma  79.28187
_cell_volume       627.72067
_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 0.04220 0.23794 0.81457 1.00000
  Zn2 Zn 0.54220 0.81457 0.23794 1.00000
  Ag1 Ag 0.37637 0.83235 0.67787 1.00000
  Ag2 Ag 0.87637 0.67787 0.83235 1.00000
  Ag3 Ag 0.41114 0.38236 0.61996 1.00000
  Ag4 Ag 0.91114 0.61996 0.38236 1.00000
  Ag5 Ag 0.09831 0.13136 0.26073 1.00000
  Ag6 Ag 0.59830 0.26073 0.13136 1.00000
  Br1 Br 0.11320 0.68247 0.58296 1.00000
  Br2 Br 0.61320 0.58296 0.68247 1.00000
  Br3 Br 0.14936 0.47044 0.88493 1.00000
  Br4 Br 0.64936 0.88493 0.47044 1.00000
  Br5 Br 0.20583 0.05701 0.91171 1.00000
  Br6 Br 0.69488 0.24233 0.85418 1.00000
  Br7 Br 0.19488 0.85418 0.24233 1.00000
  Br8 Br 0.70583 0.91171 0.05701 1.00000
  Br9 Br 0.20129 0.18827 0.55432 1.00000
  Br10 Br 0.70129 0.55432 0.18827 1.00000
  Br11 Br 0.19278 0.37409 0.24014 1.00000
  Br12 Br 0.69278 0.24014 0.37409 1.00000

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