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B2IrAu

Alexandria ALEX

Alex-ID: agm002076552 · Space group: Cm (#8)

Basic Information

Formula
B2IrAu
Alex-ID
agm002076552
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.18
ų
Cell a
5.7668
Å
Cell b
3.1615
Å
Cell c
5.3840
Å
α angle
90.00
°
β angle
98.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2IrAu
B
4.00 · 50.0%
Ir
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3548
eV/atom
Formation energy
0.2490
eV/atom
Corrected total energy
-48.9945
eV
Raw total energy
-48.9944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1697
eV
DOS at Fermi level
1.9852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3250_spg8

Decomposition

B BIr Au

Computed at

2021-09-25 22:59:28

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: agm002076552).

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 agm002076552
data_agm002076552
_cell_length_a     5.76677
_cell_length_b     3.16152
_cell_length_c     5.38403
_cell_angle_alpha  90.00000
_cell_angle_beta   98.09243
_cell_angle_gamma  90.00000
_cell_volume       97.18306
_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 0.57729 0.00000 0.43320 1.00000
  B2 B 0.57729 0.50000 0.93320 1.00000
  B3 B 0.56989 0.00000 0.76004 1.00000
  B4 B 0.56989 0.50000 0.26004 1.00000
  Ir1 Ir 0.79900 0.00000 0.13165 1.00000
  Ir2 Ir 0.79900 0.50000 0.63165 1.00000
  Au1 Au 0.19667 0.00000 0.50955 1.00000
  Au2 Au 0.19667 0.50000 0.00955 1.00000
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