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Na2ZnBr4

Alexandria ALEX

Alex-ID: agm096235929 · Space group: P1 (#1)

Basic Information

Formula
Na2ZnBr4
Alex-ID
agm096235929
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
221.19
ų
Cell a
5.0320
Å
Cell b
4.1959
Å
Cell c
10.5947
Å
α angle
81.80
°
β angle
92.50
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnBr4
Na
2.00 · 28.6%
Zn
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-1.2148
eV/atom
Corrected total energy
-19.1113
eV
Raw total energy
-19.1113
eV

Electronic Structure

Indirect band gap
3.2134
eV
Direct band gap
3.2397
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Na2ZnBr4

Computed at

2025-04-10 22:42:01

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: agm096235929).

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 agm096235929
data_agm096235929
_cell_length_a     5.03199
_cell_length_b     4.19589
_cell_length_c     10.59465
_cell_angle_alpha  81.80169
_cell_angle_beta   92.49788
_cell_angle_gamma  89.90521
_cell_volume       221.18910
_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
  Na1 Na 0.23080 0.09600 0.83945 1.00000
  Na2 Na 0.67183 0.73758 0.50333 1.00000
  Zn1 Zn 0.56687 0.36720 0.13301 1.00000
  Br1 Br 0.28373 0.86975 0.12920 1.00000
  Br2 Br 0.19187 0.68676 0.63998 1.00000
  Br3 Br 0.81541 0.29795 0.33319 1.00000
  Br4 Br 0.73948 0.44475 0.92184 1.00000
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