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Ba5I5N2

Alexandria ALEX

Alex-ID: agm003374632 · Space group: C2/m (#12)

Basic Information

Formula
Ba5I5N2
Alex-ID
agm003374632
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.74
ų
Cell a
4.5692
Å
Cell b
8.5988
Å
Cell c
12.4147
Å
α angle
99.19
°
β angle
90.00
°
γ angle
105.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5I5N2
Ba
5.00 · 41.7%
I
5.00 · 41.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-1.2974
eV/atom
Corrected total energy
-48.8387
eV
Raw total energy
-48.8387
eV

Electronic Structure

Indirect band gap
0.5429
eV
Direct band gap
0.5704
eV
DOS at Fermi level
-0.1938
Total magnetisation
1.0351
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

Ba2IN2 Ba3I3N BaI2

Computed at

2022-02-08 20:48:10.019183

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: agm003374632).

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 agm003374632
data_agm003374632
_cell_length_a     4.56918
_cell_length_b     8.59878
_cell_length_c     12.41475
_cell_angle_alpha  99.18993
_cell_angle_beta   90.00000
_cell_angle_gamma  105.40781
_cell_volume       463.73920
_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
  Ba1 Ba 0.10577 0.21153 0.33041 1.00000
  Ba2 Ba 0.61568 0.23136 0.78519 1.00000
  Ba3 Ba 0.38432 0.76864 0.21481 1.00000
  Ba4 Ba 0.89423 0.78847 0.66959 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.65962 0.31925 0.08162 1.00000
  I3 I 0.77818 0.55635 0.37750 1.00000
  I4 I 0.22182 0.44365 0.62250 1.00000
  I5 I 0.34038 0.68075 0.91838 1.00000
  N1 N 0.02818 0.05636 0.80302 1.00000
  N2 N 0.97182 0.94364 0.19698 1.00000
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