Zn(Ag2Br3)2

Alexandria ALEX

Alex-ID: agm006106945 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Zn(Ag2Br3)2

Alex-ID

agm006106945

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

663.24

Å³

Cell a

7.8168

Cell b

7.7567

Cell c

13.4660

α angle

72.59

β angle

73.13

γ angle

59.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(Ag2Br3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0164

eV/atom

Formation energy

-0.4731

eV/atom

Corrected total energy

-55.8490

Raw total energy

-55.8490

Electronic Structure

Indirect band gap

1.6472

Direct band gap

1.6472

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_272_spg9

Decomposition

Zn(AgBr2)2 AgBr

Computed at

2023-10-10 04:42:00

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: agm006106945).

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 agm006106945
data_agm006106945
_cell_length_a     7.81680
_cell_length_b     7.75671
_cell_length_c     13.46601
_cell_angle_alpha  72.59034
_cell_angle_beta   73.12757
_cell_angle_gamma  59.74342
_cell_volume       663.24291
_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 0.67613 0.78099 0.39470 1.00000
  Zn2 Zn 0.14819 0.28099 0.89470 1.00000
  Ag1 Ag 0.28516 0.98636 0.64957 1.00000
  Ag2 Ag 0.07891 0.48636 0.14957 1.00000
  Ag3 Ag 0.77646 0.20559 0.45851 1.00000
  Ag4 Ag 0.55944 0.70560 0.95851 1.00000
  Ag5 Ag 0.90296 0.67703 0.65268 1.00000
  Ag6 Ag 0.76733 0.17703 0.15268 1.00000
  Ag7 Ag 0.69130 0.23748 0.80720 1.00000
  Ag8 Ag 0.26403 0.73748 0.30720 1.00000
  Br1 Br 0.40780 0.52729 0.14550 1.00000
  Br2 Br 0.91941 0.02729 0.64550 1.00000
  Br3 Br 0.47692 0.59786 0.46904 1.00000
  Br4 Br 0.45618 0.09786 0.96904 1.00000
  Br5 Br 0.48288 0.10218 0.45405 1.00000
  Br6 Br 0.96089 0.60218 0.95405 1.00000
  Br7 Br 0.95990 0.09020 0.95193 1.00000
  Br8 Br 0.99797 0.59020 0.45193 1.00000
  Br9 Br 0.02032 0.15310 0.26623 1.00000
  Br10 Br 0.56035 0.65310 0.76623 1.00000
  Br11 Br 0.24654 0.32810 0.70481 1.00000
  Br12 Br 0.72055 0.82810 0.20481 1.00000

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