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NiBiRu2

Alexandria ALEX

Alex-ID: agm002869042 · Space group: I-42d (#122)

Basic Information

Formula
NiBiRu2
Alex-ID
agm002869042
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.64
ų
Cell a
3.9544
Å
Cell b
3.9544
Å
Cell c
9.5408
Å
α angle
78.04
°
β angle
78.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBiRu2
Ru
4.00 · 50.0%
Bi
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6128
eV/atom
Formation energy
0.5973
eV/atom
Corrected total energy
-51.6543
eV
Raw total energy
-51.6543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.9022
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ni NiBi2 Ru

Computed at

2016-12-19 08:57:26

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: agm002869042).

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 agm002869042
data_agm002869042
_cell_length_a     3.95437
_cell_length_b     3.95437
_cell_length_c     9.54081
_cell_angle_alpha  78.03967
_cell_angle_beta   78.03967
_cell_angle_gamma  90.00000
_cell_volume       142.63918
_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
  Ru1 Ru 0.54706 0.12500 0.25000 1.00000
  Ru2 Ru 0.20294 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.45294 0.75000 1.00000
  Ru4 Ru 0.87500 0.79706 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
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