Navigation

HEAS Data Platform · Materials Science Database

BIrRh

Alexandria ALEX

Alex-ID: agm005653327 · Space group: P2_1/m (#11)

Basic Information

Formula
BIrRh
Alex-ID
agm005653327
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
72.48
ų
Cell a
2.8242
Å
Cell b
4.6846
Å
Cell c
5.6671
Å
α angle
75.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BIrRh
B
2.00 · 33.3%
Ir
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.2371
eV/atom
Corrected total energy
-47.2022
eV
Raw total energy
-47.2022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_692_spg11

Decomposition

Ir BRh

Computed at

2023-06-16 22:02:22.267718

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: agm005653327).

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 agm005653327
data_agm005653327
_cell_length_a     2.82422
_cell_length_b     4.68463
_cell_length_c     5.66711
_cell_angle_alpha  75.16647
_cell_angle_beta   89.99995
_cell_angle_gamma  89.99994
_cell_volume       72.47938
_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 0.25000 0.10737 0.72682 1.00000
  B2 B 0.75000 0.89263 0.27318 1.00000
  Ir1 Ir 0.25000 0.73279 0.03743 1.00000
  Ir2 Ir 0.75000 0.26721 0.96257 1.00000
  Rh1 Rh 0.25000 0.73198 0.55394 1.00000
  Rh2 Rh 0.75000 0.26802 0.44606 1.00000
Get direct link