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Na4Br3Cl

Alexandria ALEX

Alex-ID: agm017131759 · Space group: I4/mmm (#139)

Basic Information

Formula
Na4Br3Cl
Alex-ID
agm017131759
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.37
ų
Cell a
7.2850
Å
Cell b
7.2850
Å
Cell c
7.2850
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Br3Cl
Na
4.00 · 50.0%
Br
3.00 · 37.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.6900
eV/atom
Corrected total energy
-25.0686
eV
Raw total energy
-25.0686
eV

Electronic Structure

Indirect band gap
4.2565
eV
Direct band gap
4.2565
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_223_spg12

Decomposition

NaBr NaCl

Computed at

2025-03-01 08:09:25

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: agm017131759).

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 agm017131759
data_agm017131759
_cell_length_a     7.28498
_cell_length_b     7.28498
_cell_length_c     7.28498
_cell_angle_alpha  131.82274
_cell_angle_beta   131.82274
_cell_angle_gamma  70.50913
_cell_volume       210.37343
_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 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.74040 0.74040 0.00000 1.00000
  Na4 Na 0.25960 0.25960 0.00000 1.00000
  Br1 Br 0.25000 0.75000 0.50000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
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