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ZnCd4(AsBr2)2

Alexandria ALEX

Alex-ID: agm020172399 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
ZnCd4(AsBr2)2
Alex-ID
agm020172399
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
734.36
ų
Cell a
8.2270
Å
Cell b
12.9231
Å
Cell c
8.1353
Å
α angle
90.00
°
β angle
121.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCd4(AsBr2)2
Zn
2.00 · 9.1%
Cd
8.00 · 36.4%
As
4.00 · 18.2%
Br
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5303
eV/atom
Corrected total energy
-53.5936
eV
Raw total energy
-53.5936
eV

Electronic Structure

Indirect band gap
1.2950
eV
Direct band gap
1.3784
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_15_spg4

Decomposition

ZnCd4(AsBr2)2

Computed at

2025-02-01 20:49:57

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: agm020172399).

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 agm020172399
data_agm020172399
_cell_length_a     8.22697
_cell_length_b     12.92314
_cell_length_c     8.13534
_cell_angle_alpha  90.00000
_cell_angle_beta   121.89329
_cell_angle_gamma  90.00000
_cell_volume       734.35887
_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 0.94352 0.17914 0.97996 1.00000
  Zn2 Zn 0.05648 0.67914 0.02004 1.00000
  Cd1 Cd 0.72456 0.20293 0.36926 1.00000
  Cd2 Cd 0.43897 0.47836 0.05680 1.00000
  Cd3 Cd 0.56103 0.97836 0.94320 1.00000
  Cd4 Cd 0.40879 0.38052 0.53736 1.00000
  Cd5 Cd 0.27544 0.70293 0.63074 1.00000
  Cd6 Cd 0.05052 0.95935 0.37737 1.00000
  Cd7 Cd 0.94948 0.45935 0.62263 1.00000
  Cd8 Cd 0.59121 0.88052 0.46264 1.00000
  As1 As 0.28478 0.50812 0.69316 1.00000
  As2 As 0.61500 0.38671 0.38398 1.00000
  As3 As 0.71522 0.00812 0.30684 1.00000
  As4 As 0.38500 0.88671 0.61602 1.00000
  Br1 Br 0.90761 0.73156 0.67799 1.00000
  Br2 Br 0.40141 0.71106 0.16733 1.00000
  Br3 Br 0.97739 0.98935 0.99241 1.00000
  Br4 Br 0.09239 0.23156 0.32201 1.00000
  Br5 Br 0.02261 0.48935 0.00759 1.00000
  Br6 Br 0.59859 0.21106 0.83267 1.00000
  Br7 Br 0.07952 0.23243 0.79483 1.00000
  Br8 Br 0.92048 0.73243 0.20517 1.00000
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