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Na8HBr4Cl3

Alexandria ALEX

Alex-ID: agm004714904 · Space group: R-3m (#166)

Basic Information

Formula
Na8HBr4Cl3
Alex-ID
agm004714904
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.29
ų
Cell a
8.1997
Å
Cell b
8.2049
Å
Cell c
8.2013
Å
α angle
119.98
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8HBr4Cl3
Na
8.00 · 50.0%
H
1.00 · 6.3%
Br
4.00 · 25.0%
Cl
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-1.5730
eV/atom
Corrected total energy
-49.4129
eV
Raw total energy
-49.4129
eV

Electronic Structure

Indirect band gap
3.8596
eV
Direct band gap
4.2885
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0487
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaBr NaH NaCl

Computed at

2022-07-07 21:20:51.227722

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: agm004714904).

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 agm004714904
data_agm004714904
_cell_length_a     8.19971
_cell_length_b     8.20487
_cell_length_c     8.20130
_cell_angle_alpha  119.98277
_cell_angle_beta   119.99359
_cell_angle_gamma  90.00000
_cell_volume       390.29474
_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 0.23901 0.73073 0.99186 1.00000
  Na2 Na 0.23955 0.73137 0.47910 1.00000
  Na3 Na 0.25437 0.26330 0.50874 1.00000
  Na4 Na 0.75286 0.73073 0.99186 1.00000
  Na5 Na 0.24714 0.26927 0.00814 1.00000
  Na6 Na 0.74563 0.73670 0.49126 1.00000
  Na7 Na 0.76045 0.26863 0.52090 1.00000
  Na8 Na 0.76099 0.26927 0.00814 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
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