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NaIBr

Alexandria ALEX

Alex-ID: agm005693410 · Space group: C2/m (#12)

Basic Information

Formula
NaIBr
Alex-ID
agm005693410
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.06
ų
Cell a
4.2894
Å
Cell b
4.3578
Å
Cell c
16.6623
Å
α angle
135.89
°
β angle
97.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIBr
Na
2.00 · 33.3%
I
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.9764
eV/atom
Corrected total energy
-14.9423
eV
Raw total energy
-14.9423
eV

Electronic Structure

Indirect band gap
1.4051
eV
Direct band gap
1.4167
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6243_spg2

Decomposition

I NaBr

Computed at

2023-06-17 21:11:25.836643

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: agm005693410).

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 agm005693410
data_agm005693410
_cell_length_a     4.28937
_cell_length_b     4.35779
_cell_length_c     16.66231
_cell_angle_alpha  135.88529
_cell_angle_beta   97.39723
_cell_angle_gamma  89.99922
_cell_volume       213.06306
_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 0.82174 0.63501 0.64347 1.00000
  Na2 Na 0.17826 0.36499 0.35653 1.00000
  I1 I 0.44409 0.07011 0.88819 1.00000
  I2 I 0.55591 0.92989 0.11181 1.00000
  Br1 Br 0.31206 0.07769 0.62412 1.00000
  Br2 Br 0.68794 0.92231 0.37588 1.00000
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