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AlCo10B3

Alexandria ALEX

Alex-ID: agm005834612 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
AlCo10B3
Alex-ID
agm005834612
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
281.61
ų
Cell a
7.3574
Å
Cell b
7.3574
Å
Cell c
7.3574
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo10B3
Al
2.00 · 7.1%
Co
20.00 · 71.4%
B
6.00 · 21.4%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.2088
eV/atom
Corrected total energy
-195.8774
eV
Raw total energy
-195.8774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
32.0880
Total magnetisation
21.0216
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

CoB AlCo Co

Computed at

2023-07-19 09:24:09.045757

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: agm005834612).

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 agm005834612
data_agm005834612
_cell_length_a     7.35736
_cell_length_b     7.35736
_cell_length_c     7.35736
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       281.61158
_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
  Al1 Al 0.25000 0.25000 0.25000 1.00000
  Al2 Al 0.75000 0.75000 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.33533 1.00000
  Co2 Co 0.00000 0.33533 1.00000 1.00000
  Co3 Co 0.33533 0.00000 1.00000 1.00000
  Co4 Co 0.66467 0.33533 0.00000 1.00000
  Co5 Co 0.38217 0.38217 0.38217 1.00000
  Co6 Co 0.14650 0.61783 0.61783 1.00000
  Co7 Co 0.38217 0.85350 0.38217 1.00000
  Co8 Co 0.66467 0.00000 0.33533 1.00000
  Co9 Co 0.38217 0.38217 0.85350 1.00000
  Co10 Co 0.85350 0.38217 0.38217 1.00000
  Co11 Co 0.61783 0.61783 0.14650 1.00000
  Co12 Co 0.00000 0.00000 0.66467 1.00000
  Co13 Co 0.33533 0.66467 1.00000 1.00000
  Co14 Co 1.00000 0.66467 0.33533 1.00000
  Co15 Co 0.00000 0.33533 0.66467 1.00000
  Co16 Co 0.66467 0.00000 0.00000 1.00000
  Co17 Co 0.61783 0.61783 0.61783 1.00000
  Co18 Co 1.00000 0.66467 0.00000 1.00000
  Co19 Co 0.61783 0.14650 0.61783 1.00000
  Co20 Co 0.33533 0.00000 0.66467 1.00000
  B1 B 0.72259 0.72259 0.27741 1.00000
  B2 B 0.72259 0.27741 0.72259 1.00000
  B3 B 0.27741 0.72259 0.72259 1.00000
  B4 B 0.27741 0.27741 0.72259 1.00000
  B5 B 0.72259 0.27741 0.27741 1.00000
  B6 B 0.27741 0.72259 0.27741 1.00000
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