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Na8Br3Cl4

Alexandria ALEX

Alex-ID: agm005698767 · Space group: C2/m (#12)

Basic Information

Formula
Na8Br3Cl4
Alex-ID
agm005698767
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.78
ų
Cell a
8.2576
Å
Cell b
8.2804
Å
Cell c
8.2804
Å
α angle
89.97
°
β angle
119.97
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Br3Cl4
Na
8.00 · 53.3%
Br
3.00 · 20.0%
Cl
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.6866
eV/atom
Corrected total energy
-45.8847
eV
Raw total energy
-45.8847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6157
eV
DOS at Fermi level
2.2481
Total magnetisation
0.7837
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

NaBr Na NaCl

Computed at

2023-06-29 18:21:15.051044

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: agm005698767).

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 agm005698767
data_agm005698767
_cell_length_a     8.25759
_cell_length_b     8.28038
_cell_length_c     8.28038
_cell_angle_alpha  89.97301
_cell_angle_beta   119.97237
_cell_angle_gamma  119.97237
_cell_volume       400.77743
_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 0.49401 0.24235 0.24235 1.00000
  Na2 Na 0.00000 0.75334 0.24666 1.00000
  Na3 Na 0.99161 0.24315 0.24315 1.00000
  Na4 Na 0.50000 0.75441 0.24559 1.00000
  Na5 Na 0.50000 0.24559 0.75441 1.00000
  Na6 Na 0.00839 0.75685 0.75685 1.00000
  Na7 Na 1.00000 0.24666 0.75334 1.00000
  Na8 Na 0.50599 0.75765 0.75765 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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