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LaBe2Cu

Alexandria ALEX

Alex-ID: agm004413402 · Space group: Imm2 (#44)

Basic Information

Formula
LaBe2Cu
Alex-ID
agm004413402
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
70.79
ų
Cell a
4.6952
Å
Cell b
4.6953
Å
Cell c
4.0802
Å
α angle
116.06
°
β angle
116.06
°
γ angle
89.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBe2Cu
Be
2.00 · 50.0%
Cu
1.00 · 25.0%
La
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3795
eV/atom
Formation energy
0.2278
eV/atom
Corrected total energy
-15.6288
eV
Raw total energy
-15.6288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
1.8782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6906_spg71

Decomposition

LaCu2 LaBe13 LaCu

Computed at

2022-09-14 16:44:53

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: agm004413402).

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 agm004413402
data_agm004413402
_cell_length_a     4.69520
_cell_length_b     4.69531
_cell_length_c     4.08020
_cell_angle_alpha  116.05706
_cell_angle_beta   116.05643
_cell_angle_gamma  89.17703
_cell_volume       70.79437
_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 0.08582 0.91418 0.00000 1.00000
  Be2 Be 0.23077 0.76923 0.50000 1.00000
  Cu1 Cu 0.42768 0.57232 1.00000 1.00000
  La1 La 0.75573 0.24427 0.50000 1.00000
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