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Co5NiB3

Alexandria ALEX

Alex-ID: agm003563746 · Space group: C2/m (#12)

Basic Information

Formula
Co5NiB3
Alex-ID
agm003563746
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.10
ų
Cell a
5.2386
Å
Cell b
5.2386
Å
Cell c
7.2013
Å
α angle
74.48
°
β angle
74.48
°
γ angle
74.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5NiB3
Co
10.00 · 55.6%
Ni
2.00 · 11.1%
B
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3267
eV/atom
Formation energy
0.0550
eV/atom
Corrected total energy
-121.8798
eV
Raw total energy
-121.8798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
18.8418
Total magnetisation
8.7128
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

Ni3B Co CoB

Computed at

2022-03-24 20:01:00.562911

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: agm003563746).

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 agm003563746
data_agm003563746
_cell_length_a     5.23857
_cell_length_b     5.23857
_cell_length_c     7.20132
_cell_angle_alpha  74.48215
_cell_angle_beta   74.48215
_cell_angle_gamma  74.15001
_cell_volume       179.10277
_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
  Co1 Co 0.99243 0.38273 0.37095 1.00000
  Co2 Co 0.30644 0.69356 0.00000 1.00000
  Co3 Co 0.75097 0.75097 0.07477 1.00000
  Co4 Co 0.47288 0.47288 0.33380 1.00000
  Co5 Co 0.52712 0.52712 0.66620 1.00000
  Co6 Co 0.24903 0.24903 0.92523 1.00000
  Co7 Co 0.38273 0.99243 0.37095 1.00000
  Co8 Co 0.69356 0.30644 0.00000 1.00000
  Co9 Co 0.00757 0.61727 0.62905 1.00000
  Co10 Co 0.61727 0.00757 0.62905 1.00000
  Ni1 Ni 0.05744 0.05744 0.72640 1.00000
  Ni2 Ni 0.94256 0.94256 0.27360 1.00000
  B1 B 0.67737 0.67737 0.83789 1.00000
  B2 B 0.69778 0.69778 0.39822 1.00000
  B3 B 0.00000 0.00000 0.00000 1.00000
  B4 B 0.00000 0.00000 0.50000 1.00000
  B5 B 0.32263 0.32263 0.16211 1.00000
  B6 B 0.30222 0.30222 0.60178 1.00000
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