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Be5Co6B

Alexandria ALEX

Alex-ID: agm006089404 · Space group: Cmmm (#65)

Basic Information

Formula
Be5Co6B
Alex-ID
agm006089404
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
101.82
ų
Cell a
3.6310
Å
Cell b
5.1437
Å
Cell c
5.7462
Å
α angle
90.00
°
β angle
71.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5Co6B
Be
5.00 · 41.7%
B
1.00 · 8.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.3181
eV/atom
Corrected total energy
-71.8686
eV
Raw total energy
-71.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
11.9976
Total magnetisation
1.6357
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Be5Co6B

Computed at

2023-08-19 04:00:57.129582

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: agm006089404).

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 agm006089404
data_agm006089404
_cell_length_a     3.63096
_cell_length_b     5.14372
_cell_length_c     5.74621
_cell_angle_alpha  90.00005
_cell_angle_beta   71.58217
_cell_angle_gamma  90.00016
_cell_volume       101.82277
_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
  Be1 Be 0.66832 0.50000 0.66337 1.00000
  Be2 Be 0.32577 1.00000 0.34846 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Be4 Be 0.67423 0.00000 0.65154 1.00000
  Be5 Be 0.33168 0.50000 0.33663 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.83905 0.75430 0.32190 1.00000
  Co2 Co 0.83905 0.24570 0.32190 1.00000
  Co3 Co 0.49999 0.23760 1.00000 1.00000
  Co4 Co 0.50001 0.76240 0.00000 1.00000
  Co5 Co 0.16095 0.75430 0.67810 1.00000
  Co6 Co 0.16095 0.24570 0.67810 1.00000
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