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Be4Co5

Alexandria ALEX

Alex-ID: agm005502396 · Space group: I4/mmm (#139)

Basic Information

Formula
Be4Co5
Alex-ID
agm005502396
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.99
ų
Cell a
5.7708
Å
Cell b
5.7708
Å
Cell c
5.7708
Å
α angle
93.39
°
β angle
93.39
°
γ angle
151.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4Co5
Be
4.00 · 44.4%
Co
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2504
eV/atom
Formation energy
-0.0149
eV/atom
Corrected total energy
-50.6581
eV
Raw total energy
-50.6581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
7.0464
Total magnetisation
6.5148
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

BeCo Co

Computed at

2023-03-19 11:57:15.818530

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: agm005502396).

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 agm005502396
data_agm005502396
_cell_length_a     5.77081
_cell_length_b     5.77081
_cell_length_c     5.77081
_cell_angle_alpha  93.39411
_cell_angle_beta   93.39411
_cell_angle_gamma  151.83508
_cell_volume       87.98523
_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 0.32718 0.00000 0.32718 1.00000
  Be2 Be 0.67282 0.00000 0.67282 1.00000
  Be3 Be 0.00000 0.67282 0.67282 1.00000
  Be4 Be 0.00000 0.32718 0.32718 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.33188 0.66812 0.00000 1.00000
  Co3 Co 0.66812 0.33188 0.00000 1.00000
  Co4 Co 0.66812 0.66812 0.33625 1.00000
  Co5 Co 0.33188 0.33188 0.66375 1.00000
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