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BeCu4

Alexandria ALEX

Alex-ID: agm005408697 · Space group: I4/mmm (#139)

Basic Information

Formula
BeCu4
Alex-ID
agm005408697
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
64.56
ų
Cell a
6.6058
Å
Cell b
6.6058
Å
Cell c
6.6058
Å
α angle
151.72
°
β angle
151.72
°
γ angle
40.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCu4
Be
1.00 · 20.0%
Cu
4.00 · 80.0%

Energy & Stability

Energy above hull
0.4838
eV/atom
Formation energy
0.4461
eV/atom
Corrected total energy
-18.1354
eV
Raw total energy
-18.1354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0940
eV
DOS at Fermi level
2.2150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Be2Cu Cu

Computed at

2023-03-17 10:42:56.186346

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: agm005408697).

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 agm005408697
data_agm005408697
_cell_length_a     6.60577
_cell_length_b     6.60577
_cell_length_c     6.60577
_cell_angle_alpha  151.72391
_cell_angle_beta   151.72391
_cell_angle_gamma  40.41663
_cell_volume       64.55632
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Cu3 Cu 0.59353 0.59353 0.00000 1.00000
  Cu4 Cu 0.40647 0.40647 0.00000 1.00000
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