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Be2Cu

Alexandria ALEX

Alex-ID: agm003200799 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Be2Cu
Alex-ID
agm003200799
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
55.34
ų
Cell a
5.7519
Å
Cell b
5.7519
Å
Cell c
2.7918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Cu
Be
4.00 · 66.7%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.0495
eV/atom
Corrected total energy
-23.5217
eV
Raw total energy
-23.5217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
1.2815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_40_spg65

Decomposition

Be2Cu

Computed at

2021-12-02 22:40:30.259999

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: agm003200799).

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 agm003200799
data_agm003200799
_cell_length_a     5.75190
_cell_length_b     5.75190
_cell_length_c     2.79180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19497
_cell_volume       55.33516
_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
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  Be3 Be 0.83629 0.16371 0.50000 1.00000
  Be4 Be 0.16371 0.83629 0.50000 1.00000
  Cu1 Cu 0.66280 0.33720 0.00000 1.00000
  Cu2 Cu 0.33720 0.66280 0.00000 1.00000
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