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Ni2Bi6Ir

Alexandria ALEX

Alex-ID: agm003494587 · Space group: P2_1/c (#14)

Basic Information

Formula
Ni2Bi6Ir
Alex-ID
agm003494587
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
448.33
ų
Cell a
6.7858
Å
Cell b
6.5619
Å
Cell c
10.0885
Å
α angle
90.00
°
β angle
86.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Bi6Ir
Ni
4.00 · 22.2%
Bi
12.00 · 66.7%
Ir
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
0.0870
eV/atom
Corrected total energy
-85.8636
eV
Raw total energy
-85.8636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2136
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1057_spg14

Decomposition

NiBi2 Bi3Ir NiIr

Computed at

2022-03-01 09:05:46.025363

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: agm003494587).

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 agm003494587
data_agm003494587
_cell_length_a     6.78576
_cell_length_b     6.56192
_cell_length_c     10.08845
_cell_angle_alpha  90.00000
_cell_angle_beta   86.40262
_cell_angle_gamma  90.00000
_cell_volume       448.32974
_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
  Ni1 Ni 0.98061 0.32442 0.69313 1.00000
  Ni2 Ni 0.51939 0.82442 0.80687 1.00000
  Ni3 Ni 0.48061 0.17558 0.19313 1.00000
  Ni4 Ni 0.01939 0.67558 0.30687 1.00000
  Bi1 Bi 0.84489 0.02975 0.25305 1.00000
  Bi2 Bi 0.80008 0.63108 0.55931 1.00000
  Bi3 Bi 0.86465 0.61418 0.88314 1.00000
  Bi4 Bi 0.63535 0.11418 0.61686 1.00000
  Bi5 Bi 0.69992 0.13108 0.94069 1.00000
  Bi6 Bi 0.65511 0.52975 0.24695 1.00000
  Bi7 Bi 0.15511 0.97025 0.74695 1.00000
  Bi8 Bi 0.19992 0.36892 0.44069 1.00000
  Bi9 Bi 0.13535 0.38582 0.11686 1.00000
  Bi10 Bi 0.36465 0.88582 0.38314 1.00000
  Bi11 Bi 0.30008 0.86892 0.05931 1.00000
  Bi12 Bi 0.34489 0.47025 0.75305 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
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