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Co3B

Alexandria ALEX

Alex-ID: agm002138255 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Co3B
Alex-ID
agm002138255
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
83.98
ų
Cell a
2.5403
Å
Cell b
6.1790
Å
Cell c
6.1792
Å
α angle
120.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3B
B
2.00 · 25.0%
Co
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4637
eV/atom
Formation energy
0.2669
eV/atom
Corrected total energy
-53.9626
eV
Raw total energy
-53.9626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4784
Total magnetisation
5.9446
μB

Additional Information

Prototype ID

AB3_34_spg176

Decomposition

CoB Co

Computed at

2023-03-24 08:22:09.437924

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: agm002138255).

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 agm002138255
data_agm002138255
_cell_length_a     2.54034
_cell_length_b     6.17904
_cell_length_c     6.17924
_cell_angle_alpha  120.02184
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       83.98126
_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
  B1 B 0.25000 0.66661 0.33332 1.00000
  B2 B 0.75000 0.33338 0.66669 1.00000
  Co1 Co 0.75000 0.81096 0.18905 1.00000
  Co2 Co 0.75000 0.37794 0.18899 1.00000
  Co3 Co 0.75000 0.81099 0.62200 1.00000
  Co4 Co 0.25000 0.18904 0.81095 1.00000
  Co5 Co 0.25000 0.62207 0.81101 1.00000
  Co6 Co 0.25000 0.18901 0.37799 1.00000
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