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Bi2H2I5

Alexandria ALEX

Alex-ID: agm005563017 · Space group: Fmmm (#69)

Basic Information

Formula
Bi2H2I5
Alex-ID
agm005563017
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
500.27
ų
Cell a
7.8790
Å
Cell b
7.8790
Å
Cell c
9.7535
Å
α angle
104.51
°
β angle
104.51
°
γ angle
112.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2H2I5
Bi
2.00 · 22.2%
H
2.00 · 22.2%
I
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5794
eV/atom
Formation energy
0.2243
eV/atom
Corrected total energy
-19.9734
eV
Raw total energy
-19.9734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1948
eV
DOS at Fermi level
3.4150
Total magnetisation
2.5119
μB

Additional Information

Prototype ID

A2B2C5_534_spg69

Decomposition

BiH2 BiH9 BiI3

Computed at

2023-06-02 19:27:29.395207

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: agm005563017).

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 agm005563017
data_agm005563017
_cell_length_a     7.87898
_cell_length_b     7.87898
_cell_length_c     9.75350
_cell_angle_alpha  104.51321
_cell_angle_beta   104.51321
_cell_angle_gamma  112.30579
_cell_volume       500.27063
_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
  Bi1 Bi 0.76503 0.23497 0.00000 1.00000
  Bi2 Bi 0.23497 0.76503 1.00000 1.00000
  H1 H 0.75039 0.75039 0.50078 1.00000
  H2 H 0.24961 0.24961 0.49922 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.37471 0.87471 0.74943 1.00000
  I3 I 0.87471 0.37471 0.74943 1.00000
  I4 I 0.62529 0.12529 0.25057 1.00000
  I5 I 0.12529 0.62529 0.25057 1.00000
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