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Na3BrCl2

Alexandria ALEX

Alex-ID: agm003429068 · Space group: Immm (#71)

Basic Information

Formula
Na3BrCl2
Alex-ID
agm003429068
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.98
ų
Cell a
4.0926
Å
Cell b
5.8224
Å
Cell c
7.1210
Å
α angle
114.13
°
β angle
106.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3BrCl2
Na
3.00 · 50.0%
Br
1.00 · 16.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.9154
eV/atom
Corrected total energy
-19.6301
eV
Raw total energy
-19.6301
eV

Electronic Structure

Indirect band gap
4.4312
eV
Direct band gap
4.4312
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

NaBr NaCl

Computed at

2022-02-13 14:42:17.897200

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: agm003429068).

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 agm003429068
data_agm003429068
_cell_length_a     4.09257
_cell_length_b     5.82242
_cell_length_c     7.12095
_cell_angle_alpha  114.13092
_cell_angle_beta   106.70005
_cell_angle_gamma  90.00000
_cell_volume       146.97773
_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 0.82423 0.32423 0.14845 1.00000
  Na2 Na 0.17577 0.67577 0.85155 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.83367 0.83367 0.16733 1.00000
  Cl2 Cl 0.16633 0.16633 0.83267 1.00000
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