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Na2AsBr5

Alexandria ALEX

Alex-ID: agm005877982 · Space group: C2 (#5)

Basic Information

Formula
Na2AsBr5
Alex-ID
agm005877982
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
277.74
ų
Cell a
5.9445
Å
Cell b
7.3714
Å
Cell c
7.6544
Å
α angle
90.28
°
β angle
112.78
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AsBr5
Na
2.00 · 25.0%
As
1.00 · 12.5%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.9536
eV/atom
Corrected total energy
-23.2811
eV
Raw total energy
-23.2811
eV

Electronic Structure

Indirect band gap
1.7906
eV
Direct band gap
1.8466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_543_spg1

Decomposition

AsBr3 NaBr

Computed at

2023-08-28 20:51:11

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: agm005877982).

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 agm005877982
data_agm005877982
_cell_length_a     5.94452
_cell_length_b     7.37144
_cell_length_c     7.65444
_cell_angle_alpha  90.28276
_cell_angle_beta   112.78081
_cell_angle_gamma  113.79876
_cell_volume       277.74131
_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 0.49870 0.65335 0.25267 1.00000
  Na2 Na 0.64895 0.40222 0.80326 1.00000
  As1 As 0.10059 0.02787 0.02777 1.00000
  Br1 Br 0.99025 0.69922 0.19047 1.00000
  Br2 Br 0.33371 0.26160 0.37139 1.00000
  Br3 Br 0.75899 0.79379 0.68410 1.00000
  Br4 Br 0.15643 0.35648 0.86494 1.00000
  Br5 Br 0.51237 0.02847 0.02840 1.00000
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