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Na4InBr5

Alexandria ALEX

Alex-ID: agm006086972 · Space group: Immm (#71)

Basic Information

Formula
Na4InBr5
Alex-ID
agm006086972
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
297.37
ų
Cell a
4.3207
Å
Cell b
6.2588
Å
Cell c
11.6355
Å
α angle
105.60
°
β angle
100.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4InBr5
Na
4.00 · 40.0%
In
1.00 · 10.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.3583
eV/atom
Corrected total energy
-29.9929
eV
Raw total energy
-29.9929
eV

Electronic Structure

Indirect band gap
2.6763
eV
Direct band gap
2.7247
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

InBr NaBr

Computed at

2023-10-17 14:17:00

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: agm006086972).

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 agm006086972
data_agm006086972
_cell_length_a     4.32067
_cell_length_b     6.25880
_cell_length_c     11.63546
_cell_angle_alpha  105.60202
_cell_angle_beta   100.70010
_cell_angle_gamma  90.00000
_cell_volume       297.37023
_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 0.39657 0.39657 0.79315 1.00000
  Na2 Na 0.79448 0.79448 0.58897 1.00000
  Na3 Na 0.20552 0.20552 0.41103 1.00000
  Na4 Na 0.60343 0.60343 0.20685 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.61287 0.11287 0.22574 1.00000
  Br2 Br 0.80142 0.30142 0.60284 1.00000
  Br3 Br 0.19858 0.69858 0.39716 1.00000
  Br4 Br 0.00000 0.50000 0.00000 1.00000
  Br5 Br 0.38713 0.88713 0.77426 1.00000
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