Navigation

HEAS Data Platform · Materials Science Database

Li2BeCu3

Alexandria ALEX

Alex-ID: agm005696002 · Space group: Cmcm (#63)

Basic Information

Formula
Li2BeCu3
Alex-ID
agm005696002
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
146.67
ų
Cell a
4.6236
Å
Cell b
4.8865
Å
Cell c
6.8913
Å
α angle
89.95
°
β angle
109.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2BeCu3
Li
4.00 · 33.3%
Be
2.00 · 16.7%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-39.6923
eV
Raw total energy
-39.6923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1895
eV
DOS at Fermi level
2.7293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_679_spg63

Decomposition

Li6Cu7 Be2Cu LiCu2

Computed at

2023-08-22 08:00:26.185403

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: agm005696002).

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 agm005696002
data_agm005696002
_cell_length_a     4.62355
_cell_length_b     4.88650
_cell_length_c     6.89130
_cell_angle_alpha  89.94705
_cell_angle_beta   109.60067
_cell_angle_gamma  89.99999
_cell_volume       146.67299
_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
  Li1 Li 0.30465 0.24782 0.63392 1.00000
  Li2 Li 0.32927 0.74782 0.63392 1.00000
  Li3 Li 0.67073 0.25218 0.36608 1.00000
  Li4 Li 0.69535 0.75218 0.36608 1.00000
  Be1 Be 0.19432 0.25000 0.00000 1.00000
  Be2 Be 0.80568 0.75000 1.00000 1.00000
  Cu1 Cu 0.32453 0.75000 0.00000 1.00000
  Cu2 Cu 0.67547 0.25000 1.00000 1.00000
  Cu3 Cu 0.86651 0.00011 0.73345 1.00000
  Cu4 Cu 0.13306 0.49989 0.26655 1.00000
  Cu5 Cu 0.86694 0.50011 0.73345 1.00000
  Cu6 Cu 0.13349 0.99989 0.26655 1.00000
Get direct link