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Co6BP

Alexandria ALEX

Alex-ID: agm005225081 · Space group: C2 (#5)

Basic Information

Formula
Co6BP
Alex-ID
agm005225081
Elements
3
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
160.30
ų
Cell a
6.3929
Å
Cell b
6.3929
Å
Cell c
8.3750
Å
α angle
51.00
°
β angle
51.00
°
γ angle
38.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6BP
Co
12.00 · 75.0%
B
2.00 · 12.5%
P
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.2318
eV/atom
Corrected total energy
-113.3680
eV
Raw total energy
-113.3680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
18.3192
Total magnetisation
12.5529
μB

Additional Information

Prototype ID

ABC6_536_spg5

Decomposition

Co2P CoB Co

Computed at

2023-05-07 01:10:23.114044

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: agm005225081).

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 agm005225081
data_agm005225081
_cell_length_a     6.39294
_cell_length_b     6.39294
_cell_length_c     8.37503
_cell_angle_alpha  51.00022
_cell_angle_beta   51.00022
_cell_angle_gamma  38.97763
_cell_volume       160.30394
_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 0.32826 0.86813 0.81056 1.00000
  Co2 Co 0.13187 0.67174 0.18944 1.00000
  Co3 Co 0.82983 0.32127 0.03926 1.00000
  Co4 Co 0.67873 0.17017 0.96074 1.00000
  Co5 Co 0.03130 0.02715 0.61474 1.00000
  Co6 Co 0.97285 0.96870 0.38526 1.00000
  Co7 Co 0.39262 0.33587 0.64878 1.00000
  Co8 Co 0.66413 0.60738 0.35122 1.00000
  Co9 Co 0.93374 0.48859 0.59285 1.00000
  Co10 Co 0.51141 0.06626 0.40715 1.00000
  Co11 Co 0.42178 0.92196 0.04890 1.00000
  Co12 Co 0.07804 0.57822 0.95110 1.00000
  B1 B 0.51821 0.53302 0.68138 1.00000
  B2 B 0.46698 0.48179 0.31862 1.00000
  P1 P 0.80769 0.76743 0.74841 1.00000
  P2 P 0.23257 0.19231 0.25159 1.00000
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