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Be2Co

Alexandria ALEX

Alex-ID: agm003210554 · Space group: I4_1/amd (#141)

Basic Information

Formula
Be2Co
Alex-ID
agm003210554
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
102.88
ų
Cell a
10.0263
Å
Cell b
10.0263
Å
Cell c
10.0263
Å
α angle
161.36
°
β angle
161.36
°
γ angle
26.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Co
Be
8.00 · 66.7%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.2514
eV/atom
Corrected total energy
-61.3212
eV
Raw total energy
-61.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7813
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Be2Co

Computed at

2021-12-12 23:36:05

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: agm003210554).

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 agm003210554
data_agm003210554
_cell_length_a     10.02635
_cell_length_b     10.02635
_cell_length_c     10.02635
_cell_angle_alpha  161.36499
_cell_angle_beta   161.36499
_cell_angle_gamma  26.47271
_cell_volume       102.87665
_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 0.75074 0.75074 1.00000 1.00000
  Be2 Be 0.24926 0.24926 0.00000 1.00000
  Be3 Be 0.00074 0.50074 0.50000 1.00000
  Be4 Be 0.49926 0.99926 0.50000 1.00000
  Be5 Be 0.58743 0.58743 1.00000 1.00000
  Be6 Be 0.41257 0.41257 0.00000 1.00000
  Be7 Be 0.83743 0.33743 0.50000 1.00000
  Be8 Be 0.66257 0.16257 0.50000 1.00000
  Co1 Co 0.92688 0.92688 1.00000 1.00000
  Co2 Co 0.07312 0.07312 0.00000 1.00000
  Co3 Co 0.17688 0.67688 0.50000 1.00000
  Co4 Co 0.32312 0.82312 0.50000 1.00000
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