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Bi2Ir

Alexandria ALEX

Alex-ID: agm002155232 · Space group: P2_1/c (#14)

Basic Information

Formula
Bi2Ir
Alex-ID
agm002155232
Elements
2
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
307.72
ų
Cell a
6.8977
Å
Cell b
6.9998
Å
Cell c
7.0910
Å
α angle
116.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Ir
Ir
4.00 · 33.3%
Bi
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.0262
eV/atom
Corrected total energy
-66.8057
eV
Raw total energy
-66.8057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2326
eV
DOS at Fermi level
0.5147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_189_spg14

Decomposition

Bi3Ir Ir

Computed at

2018-06-13 05:41:31

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: agm002155232).

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 agm002155232
data_agm002155232
_cell_length_a     6.89768
_cell_length_b     6.99977
_cell_length_c     7.09100
_cell_angle_alpha  116.00088
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.71672
_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
  Ir1 Ir 0.49861 0.72687 0.20836 1.00000
  Ir2 Ir 0.99861 0.27313 0.29164 1.00000
  Ir3 Ir 0.50139 0.27313 0.79164 1.00000
  Ir4 Ir 0.00139 0.72687 0.70836 1.00000
  Bi1 Bi 0.36055 0.85479 0.62036 1.00000
  Bi2 Bi 0.86055 0.14521 0.87964 1.00000
  Bi3 Bi 0.63945 0.14521 0.37964 1.00000
  Bi4 Bi 0.13945 0.85479 0.12036 1.00000
  Bi5 Bi 0.86045 0.65343 0.32373 1.00000
  Bi6 Bi 0.36045 0.34657 0.17627 1.00000
  Bi7 Bi 0.13955 0.34657 0.67627 1.00000
  Bi8 Bi 0.63955 0.65343 0.82373 1.00000
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