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NaZnBr3

Alexandria ALEX

Alex-ID: agm005723024 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaZnBr3
Alex-ID
agm005723024
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
659.17
ų
Cell a
7.4393
Å
Cell b
9.9288
Å
Cell c
9.9288
Å
α angle
82.48
°
β angle
71.50
°
γ angle
71.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnBr3
Na
4.00 · 20.0%
Zn
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-1.1301
eV/atom
Corrected total energy
-53.0666
eV
Raw total energy
-53.0666
eV

Electronic Structure

Indirect band gap
3.2135
eV
Direct band gap
3.2512
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_139_spg15

Decomposition

Na2ZnBr4 ZnBr2

Computed at

2023-07-04 20:40:01.642256

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: agm005723024).

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 agm005723024
data_agm005723024
_cell_length_a     7.43934
_cell_length_b     9.92876
_cell_length_c     9.92876
_cell_angle_alpha  82.47527
_cell_angle_beta   71.50104
_cell_angle_gamma  71.50104
_cell_volume       659.16875
_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 0.75000 0.90081 0.09919 1.00000
  Na2 Na 0.75000 0.25750 0.74250 1.00000
  Na3 Na 0.25000 0.74250 0.25750 1.00000
  Na4 Na 0.25000 0.09919 0.90081 1.00000
  Zn1 Zn 0.66477 0.37647 0.20912 1.00000
  Zn2 Zn 0.16477 0.20912 0.37647 1.00000
  Zn3 Zn 0.83523 0.79088 0.62353 1.00000
  Zn4 Zn 0.33523 0.62353 0.79088 1.00000
  Br1 Br 0.81793 0.19604 0.03230 1.00000
  Br2 Br 0.31793 0.03230 0.19604 1.00000
  Br3 Br 0.67557 0.61362 0.13023 1.00000
  Br4 Br 0.79792 0.29647 0.41468 1.00000
  Br5 Br 0.17557 0.13023 0.61362 1.00000
  Br6 Br 0.29792 0.41468 0.29647 1.00000
  Br7 Br 0.70208 0.58532 0.70353 1.00000
  Br8 Br 0.82443 0.86977 0.38639 1.00000
  Br9 Br 0.20208 0.70353 0.58532 1.00000
  Br10 Br 0.32443 0.38639 0.86977 1.00000
  Br11 Br 0.68207 0.96770 0.80396 1.00000
  Br12 Br 0.18207 0.80396 0.96770 1.00000
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