U2(Co7B2)3

Alexandria ALEX

Alex-ID: agm003238564 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

U2(Co7B2)3

Alex-ID

agm003238564

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

296.90

Å³

Cell a

7.4882

Cell b

7.4882

Cell c

7.4882

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

U2(Co7B2)3

2.00 · 6.9%

21.00 · 72.4%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.2606

eV/atom

Corrected total energy

-219.7981

Raw total energy

-219.7981

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0104

DOS at Fermi level

22.8676

Total magnetisation

16.7525

μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

U2(Co7B2)3

Computed at

2021-12-14 22:57:48.398251

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: agm003238564).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003238564
data_agm003238564
_cell_length_a     7.48816
_cell_length_b     7.48816
_cell_length_c     7.48816
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       296.89999
_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
  U1 U 0.25000 0.25000 0.25000 1.00000
  U2 U 0.75000 0.75000 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.38289 0.38289 0.38289 1.00000
  Co3 Co 0.14867 0.61711 0.61711 1.00000
  Co4 Co 0.61711 0.14867 0.61711 1.00000
  Co5 Co 0.61711 0.61711 0.14867 1.00000
  Co6 Co 0.38289 0.85133 0.38289 1.00000
  Co7 Co 0.38289 0.38289 0.85133 1.00000
  Co8 Co 0.85133 0.38289 0.38289 1.00000
  Co9 Co 0.61711 0.61711 0.61711 1.00000
  Co10 Co 0.00000 0.33582 0.00000 1.00000
  Co11 Co 0.33582 0.00000 0.00000 1.00000
  Co12 Co 0.00000 0.33582 0.66418 1.00000
  Co13 Co 0.66418 0.00000 0.33582 1.00000
  Co14 Co 0.33582 0.00000 0.66418 1.00000
  Co15 Co 0.00000 0.00000 0.33582 1.00000
  Co16 Co 0.66418 0.33582 0.00000 1.00000
  Co17 Co 0.00000 0.66418 0.33582 1.00000
  Co18 Co 0.00000 0.00000 0.66418 1.00000
  Co19 Co 0.33582 0.66418 0.00000 1.00000
  Co20 Co 0.66418 0.00000 0.00000 1.00000
  Co21 Co 0.00000 0.66418 0.00000 1.00000
  B1 B 0.27397 0.72603 0.27397 1.00000
  B2 B 0.27397 0.72603 0.72603 1.00000
  B3 B 0.72603 0.27397 0.27397 1.00000
  B4 B 0.72603 0.72603 0.27397 1.00000
  B5 B 0.27397 0.27397 0.72603 1.00000
  B6 B 0.72603 0.27397 0.72603 1.00000

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