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BIr

Alexandria ALEX

Alex-ID: agm005539261 · Space group: Imm2 (#44)

Basic Information

Formula
BIr
Alex-ID
agm005539261
Elements
2
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
68.60
ų
Cell a
2.7924
Å
Cell b
5.0214
Å
Cell c
5.6736
Å
α angle
116.27
°
β angle
104.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BIr
B
3.00 · 50.0%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.0741
eV/atom
Corrected total energy
-47.0601
eV
Raw total energy
-47.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2903
eV
DOS at Fermi level
1.8968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_117_spg160

Decomposition

BIr

Computed at

2023-05-29 14:04:08.594524

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: agm005539261).

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 agm005539261
data_agm005539261
_cell_length_a     2.79236
_cell_length_b     5.02143
_cell_length_c     5.67359
_cell_angle_alpha  116.26515
_cell_angle_beta   104.24586
_cell_angle_gamma  90.00001
_cell_volume       68.60090
_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
  B1 B 1.00000 0.88278 1.00000 1.00000
  B2 B 0.85226 0.20499 0.70451 1.00000
  B3 B 0.14774 0.50047 0.29549 1.00000
  Ir1 Ir 0.34172 0.86911 0.68344 1.00000
  Ir2 Ir 0.65828 0.18567 0.31656 1.00000
  Ir3 Ir 0.50000 0.53372 1.00000 1.00000
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