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Na8Br3Cl5

Alexandria ALEX

Alex-ID: agm050650353 · Space group: R-3m (#166)

Basic Information

Formula
Na8Br3Cl5
Alex-ID
agm050650353
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
394.50
ų
Cell a
8.2407
Å
Cell b
8.2407
Å
Cell c
8.2407
Å
α angle
59.87
°
β angle
59.87
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Br3Cl5
Na
8.00 · 50.0%
Br
3.00 · 18.8%
Cl
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.8923
eV/atom
Corrected total energy
-52.1163
eV
Raw total energy
-52.1163
eV

Electronic Structure

Indirect band gap
4.3236
eV
Direct band gap
4.3236
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

NaBr NaCl

Computed at

2025-03-12 01:21:32

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: agm050650353).

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 agm050650353
data_agm050650353
_cell_length_a     8.24065
_cell_length_b     8.24065
_cell_length_c     8.24065
_cell_angle_alpha  59.86560
_cell_angle_beta   59.86560
_cell_angle_gamma  59.86560
_cell_volume       394.49685
_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 0.74982 0.74982 0.24180 1.00000
  Na2 Na 0.74982 0.24180 0.74982 1.00000
  Na3 Na 0.75434 0.75434 0.75434 1.00000
  Na4 Na 0.24180 0.74982 0.74982 1.00000
  Na5 Na 0.75820 0.25018 0.25018 1.00000
  Na6 Na 0.24566 0.24566 0.24566 1.00000
  Na7 Na 0.25018 0.75820 0.25018 1.00000
  Na8 Na 0.25018 0.25018 0.75820 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.50000 0.50000 0.00000 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
  Cl3 Cl 0.00000 0.50000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
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