Navigation

HEAS Data Platform · Materials Science Database

NiBRu

Alexandria ALEX

Alex-ID: agm002201099 · Space group: Fdd2 (#43)

Basic Information

Formula
NiBRu
Alex-ID
agm002201099
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
133.19
ų
Cell a
5.3275
Å
Cell b
5.3270
Å
Cell c
5.8475
Å
α angle
110.32
°
β angle
110.33
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBRu
Ru
4.00 · 33.3%
B
4.00 · 33.3%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
-0.0931
eV/atom
Corrected total energy
-88.0656
eV
Raw total energy
-88.0656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.6432
Total magnetisation
1.2164
μB

Additional Information

Prototype ID

ABC_91_spg70

Decomposition

BRu Ni3B Ru

Computed at

2018-10-13 14:48:41

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: agm002201099).

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 agm002201099
data_agm002201099
_cell_length_a     5.32752
_cell_length_b     5.32696
_cell_length_c     5.84753
_cell_angle_alpha  110.32327
_cell_angle_beta   110.32784
_cell_angle_gamma  103.80864
_cell_volume       133.18722
_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 0.08150 0.64789 0.23055 1.00000
  Ru2 Ru 0.39779 0.33131 0.73038 1.00000
  Ru3 Ru 0.60081 0.66687 0.26942 1.00000
  Ru4 Ru 0.41688 0.85077 0.76960 1.00000
  B1 B 0.03859 0.94757 0.55725 1.00000
  B2 B 0.69764 0.28866 0.05719 1.00000
  B3 B 0.39037 0.48158 0.44281 1.00000
  B4 B 0.23139 0.64019 0.94273 1.00000
  Ni1 Ni 0.96669 0.11889 0.23534 1.00000
  Ni2 Ni 0.48139 0.13343 0.26472 1.00000
  Ni3 Ni 0.86884 0.21669 0.73535 1.00000
  Ni4 Ni 0.88332 0.73135 0.76466 1.00000
Get direct link