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Bi4IrSe

Alexandria ALEX

Alex-ID: agm005928232 · Space group: P-1 (#2)

Basic Information

Formula
Bi4IrSe
Alex-ID
agm005928232
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
390.44
ų
Cell a
6.6651
Å
Cell b
7.1193
Å
Cell c
9.2695
Å
α angle
70.52
°
β angle
71.14
°
γ angle
88.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4IrSe
Bi
8.00 · 66.7%
Ir
2.00 · 16.7%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-55.7356
eV
Raw total energy
-55.7356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1033
eV
DOS at Fermi level
3.0464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3697_spg2

Decomposition

Bi Bi3Ir Bi2Se3

Computed at

2023-07-31 08:26:18.218794

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: agm005928232).

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 agm005928232
data_agm005928232
_cell_length_a     6.66515
_cell_length_b     7.11926
_cell_length_c     9.26950
_cell_angle_alpha  70.52194
_cell_angle_beta   71.14492
_cell_angle_gamma  88.95522
_cell_volume       390.44143
_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 0.52225 0.73762 0.18470 1.00000
  Bi2 Bi 0.63244 0.86280 0.77626 1.00000
  Bi3 Bi 0.47775 0.26238 0.81530 1.00000
  Bi4 Bi 0.36756 0.13720 0.22374 1.00000
  Bi5 Bi 0.89165 0.68033 0.43026 1.00000
  Bi6 Bi 0.31234 0.79976 0.60116 1.00000
  Bi7 Bi 0.10835 0.31967 0.56974 1.00000
  Bi8 Bi 0.68766 0.20024 0.39884 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.85041 0.32951 0.86657 1.00000
  Se2 Se 0.14959 0.67049 0.13343 1.00000
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