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Be2Co

Alexandria ALEX

Alex-ID: agm005437069 · Space group: I4_1/amd (#141)

Basic Information

Formula
Be2Co
Alex-ID
agm005437069
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
55.84
ų
Cell a
8.2708
Å
Cell b
8.2708
Å
Cell c
8.2708
Å
α angle
161.69
°
β angle
161.69
°
γ angle
26.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Co
Be
4.00 · 66.7%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3023
eV/atom
Formation energy
-0.0114
eV/atom
Corrected total energy
-29.2206
eV
Raw total energy
-29.2206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.2107
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2352_spg74

Decomposition

Be2Co

Computed at

2023-03-18 06:57:43.801984

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: agm005437069).

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 agm005437069
data_agm005437069
_cell_length_a     8.27076
_cell_length_b     8.27076
_cell_length_c     8.27076
_cell_angle_alpha  161.68631
_cell_angle_beta   161.68631
_cell_angle_gamma  26.01217
_cell_volume       55.84135
_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 0.57042 0.57042 0.00000 1.00000
  Be2 Be 0.17958 0.67958 0.50000 1.00000
  Be3 Be 0.42958 0.42958 0.00000 1.00000
  Be4 Be 0.32042 0.82042 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
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