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HEAS Data Platform · Materials Science Database

Co4Ni8B

Alexandria ALEX

Alex-ID: agm097512908 · Space group: Amm2 (#38)

Basic Information

Formula
Co4Ni8B
Alex-ID
agm097512908
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
138.59
ų
Cell a
7.9754
Å
Cell b
2.4855
Å
Cell c
8.0503
Å
α angle
90.00
°
β angle
119.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Ni8B
Co
4.00 · 30.8%
Ni
8.00 · 61.5%
B
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
0.0425
eV/atom
Corrected total energy
-80.8905
eV
Raw total energy
-80.8904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.5541
Total magnetisation
10.2413
μB

Additional Information

Prototype ID

AB4C8_1624_spg1

Decomposition

CoNi3 Co3Ni Ni3B

Computed at

2025-06-02 10:36:57

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: agm097512908).

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 agm097512908
data_agm097512908
_cell_length_a     7.97542
_cell_length_b     2.48552
_cell_length_c     8.05028
_cell_angle_alpha  90.00000
_cell_angle_beta   119.71755
_cell_angle_gamma  90.00000
_cell_volume       138.59322
_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 0.95044 0.50000 0.00020 1.00000
  Co2 Co 0.51023 0.50000 0.00012 1.00000
  Co3 Co 0.50445 0.50000 0.52740 1.00000
  Co4 Co 0.97694 0.50000 0.47261 1.00000
  Ni1 Ni 0.81800 0.00000 0.17149 1.00000
  Ni2 Ni 0.33739 0.50000 0.18279 1.00000
  Ni3 Ni 0.30669 0.00000 0.66237 1.00000
  Ni4 Ni 0.84244 0.00000 0.67629 1.00000
  Ni5 Ni 0.16629 0.00000 0.32391 1.00000
  Ni6 Ni 0.64406 0.00000 0.33766 1.00000
  Ni7 Ni 0.64674 0.00000 0.82877 1.00000
  Ni8 Ni 0.15477 0.50000 0.81688 1.00000
  B1 B 0.14160 0.00000 0.99952 1.00000
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