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Be4CoCuNi2

Alexandria ALEX

Alex-ID: agm090973646 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Be4CoCuNi2
Alex-ID
agm090973646
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
72.19
ų
Cell a
3.6875
Å
Cell b
3.6875
Å
Cell c
5.3091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4CoCuNi2
Be
4.00 · 50.0%
Co
1.00 · 12.5%
Cu
1.00 · 12.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.3395
eV/atom
Corrected total energy
-40.4726
eV
Raw total energy
-40.4726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
3.9766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Be3Co Be2CoCu Be6CoNi5 Cu

Computed at

2025-06-30 19:08:37

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: agm090973646).

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 agm090973646
data_agm090973646
_cell_length_a     3.68754
_cell_length_b     3.68754
_cell_length_c     5.30912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       72.19303
_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 0.00000 0.50000 0.25455 1.00000
  Be2 Be 0.00000 0.50000 0.74545 1.00000
  Be3 Be 0.50000 0.00000 0.25455 1.00000
  Be4 Be 0.50000 0.00000 0.74545 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
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