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Bi(RuN)2

Alexandria ALEX

Alex-ID: agm002998445 · Space group: P4/mbm (#127)

Basic Information

Formula
Bi(RuN)2
Alex-ID
agm002998445
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
141.70
ų
Cell a
7.0322
Å
Cell b
7.0322
Å
Cell c
2.8655
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(RuN)2
Ru
4.00 · 40.0%
Bi
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
1.1114
eV/atom
Formation energy
1.0458
eV/atom
Corrected total energy
-66.2168
eV
Raw total energy
-66.2168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

RuN2 Ru BiN

Computed at

2016-12-02 21:28:29

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: agm002998445).

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 agm002998445
data_agm002998445
_cell_length_a     7.03218
_cell_length_b     7.03218
_cell_length_c     2.86550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.70339
_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 0.12543 0.62543 0.50000 1.00000
  Ru2 Ru 0.62543 0.87457 0.50000 1.00000
  Ru3 Ru 0.87457 0.37457 0.50000 1.00000
  Ru4 Ru 0.37457 0.12543 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  N1 N 0.38960 0.88960 0.00000 1.00000
  N2 N 0.88960 0.61040 0.00000 1.00000
  N3 N 0.61040 0.11040 0.00000 1.00000
  N4 N 0.11040 0.38960 0.00000 1.00000
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