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Na7I(BrO)2

Alexandria ALEX

Alex-ID: agm004590664 · Space group: I4/mmm (#139)

Basic Information

Formula
Na7I(BrO)2
Alex-ID
agm004590664
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.91
ų
Cell a
4.6405
Å
Cell b
4.6405
Å
Cell c
12.6901
Å
α angle
79.43
°
β angle
79.43
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7I(BrO)2
Na
7.00 · 58.3%
I
1.00 · 8.3%
Br
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.4688
eV/atom
Corrected total energy
-41.6713
eV
Raw total energy
-40.2667
eV

Electronic Structure

Indirect band gap
1.8658
eV
Direct band gap
1.8658
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1795
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Na3BrO NaBr Na4I2O

Computed at

2022-06-26 00:48:45.073462

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: agm004590664).

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 agm004590664
data_agm004590664
_cell_length_a     4.64045
_cell_length_b     4.64045
_cell_length_c     12.69008
_cell_angle_alpha  79.43007
_cell_angle_beta   79.43007
_cell_angle_gamma  89.99137
_cell_volume       263.91190
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.30837 0.30837 0.38103 1.00000
  Na3 Na 0.69163 0.69163 0.61897 1.00000
  Na4 Na 0.90078 0.40080 0.19750 1.00000
  Na5 Na 0.40080 0.90078 0.19750 1.00000
  Na6 Na 0.59920 0.09922 0.80250 1.00000
  Na7 Na 0.09922 0.59920 0.80250 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.81012 0.81012 0.37892 1.00000
  Br2 Br 0.18988 0.18988 0.62108 1.00000
  O1 O 0.59782 0.59782 0.80521 1.00000
  O2 O 0.40218 0.40218 0.19479 1.00000
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