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ZnAg2Br

Alexandria ALEX

Alex-ID: agm003777971 · Space group: Cm (#8)

Basic Information

Formula
ZnAg2Br
Alex-ID
agm003777971
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
99.05
ų
Cell a
4.8077
Å
Cell b
4.8077
Å
Cell c
6.5503
Å
α angle
108.19
°
β angle
108.19
°
γ angle
44.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAg2Br
Ag
2.00 · 50.0%
Br
1.00 · 25.0%
Zn
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3081
eV/atom
Formation energy
-0.0402
eV/atom
Corrected total energy
-8.8142
eV
Raw total energy
-8.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4496_spg1

Decomposition

ZnAg2 Ag ZnBr2

Computed at

2023-02-26 03:21:47.060612

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: agm003777971).

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 agm003777971
data_agm003777971
_cell_length_a     4.80767
_cell_length_b     4.80767
_cell_length_c     6.55028
_cell_angle_alpha  108.19292
_cell_angle_beta   108.19292
_cell_angle_gamma  44.01000
_cell_volume       99.04742
_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
  Ag1 Ag 0.03502 0.03502 0.01706 1.00000
  Ag2 Ag 0.70145 0.70145 0.83154 1.00000
  Br1 Br 0.40779 0.40779 0.52079 1.00000
  Zn1 Zn 0.35573 0.35573 0.13061 1.00000
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