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Ni3B2Ru

Alexandria ALEX

Alex-ID: agm005596166 · Space group: C2/m (#12)

Basic Information

Formula
Ni3B2Ru
Alex-ID
agm005596166
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.43
ų
Cell a
2.8347
Å
Cell b
6.3106
Å
Cell c
7.0031
Å
α angle
109.38
°
β angle
101.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3B2Ru
Ni
6.00 · 50.0%
B
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.2047
eV/atom
Corrected total energy
-82.4212
eV
Raw total energy
-82.4212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
8.7378
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_1186_spg12

Decomposition

BRu Ni3B

Computed at

2023-08-26 18:38:57.924288

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: agm005596166).

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 agm005596166
data_agm005596166
_cell_length_a     2.83472
_cell_length_b     6.31056
_cell_length_c     7.00314
_cell_angle_alpha  109.37742
_cell_angle_beta   101.67670
_cell_angle_gamma  89.99999
_cell_volume       115.42846
_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 0.67516 0.94211 0.35031 1.00000
  Ni2 Ni 0.01776 0.81103 0.03552 1.00000
  Ni3 Ni 0.40682 0.46943 0.81363 1.00000
  Ni4 Ni 0.59318 0.53057 0.18637 1.00000
  Ni5 Ni 0.98224 0.18897 0.96448 1.00000
  Ni6 Ni 0.32484 0.05789 0.64969 1.00000
  B1 B 0.43106 0.90058 0.86212 1.00000
  B2 B 0.56894 0.09942 0.13788 1.00000
  B3 B 0.18819 0.72212 0.37637 1.00000
  B4 B 0.81181 0.27788 0.62363 1.00000
  Ru1 Ru 0.19334 0.30999 0.38669 1.00000
  Ru2 Ru 0.80666 0.69001 0.61331 1.00000
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