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Na4BrCl3

Alexandria ALEX

Alex-ID: agm006010106 · Space group: P2/c (#13)

Basic Information

Formula
Na4BrCl3
Alex-ID
agm006010106
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
386.02
ų
Cell a
7.0559
Å
Cell b
7.0952
Å
Cell c
8.1820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4BrCl3
Na
8.00 · 50.0%
Br
2.00 · 12.5%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.9615
eV/atom
Corrected total energy
-52.8052
eV
Raw total energy
-52.8052
eV

Electronic Structure

Indirect band gap
4.5195
eV
Direct band gap
4.5195
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

NaBr NaCl

Computed at

2023-09-30 11:45:15.237994

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: agm006010106).

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 agm006010106
data_agm006010106
_cell_length_a     7.05589
_cell_length_b     7.09524
_cell_length_c     8.18196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.54319
_cell_volume       386.01679
_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 0.00611 0.25131 0.61891 1.00000
  Na2 Na 0.49817 0.26193 0.86889 1.00000
  Na3 Na 0.50611 0.25131 0.38109 1.00000
  Na4 Na 0.99817 0.26193 0.13111 1.00000
  Na5 Na 0.00183 0.73807 0.86889 1.00000
  Na6 Na 0.49389 0.74869 0.61891 1.00000
  Na7 Na 0.50183 0.73807 0.13111 1.00000
  Na8 Na 0.99389 0.74869 0.38109 1.00000
  Br1 Br 0.75000 0.00000 0.87471 1.00000
  Br2 Br 0.25000 0.00000 0.12529 1.00000
  Cl1 Cl 0.75000 0.00000 0.37685 1.00000
  Cl2 Cl 0.25000 0.00000 0.62315 1.00000
  Cl3 Cl 0.75000 0.50000 0.62314 1.00000
  Cl4 Cl 0.75000 0.50000 0.12815 1.00000
  Cl5 Cl 0.25000 0.50000 0.37686 1.00000
  Cl6 Cl 0.25000 0.50000 0.87185 1.00000
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