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La3Be2Cu7

Alexandria ALEX

Alex-ID: agm024408358 · Space group: R-3m (#166)

Basic Information

Formula
La3Be2Cu7
Alex-ID
agm024408358
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.81
ų
Cell a
5.3930
Å
Cell b
5.3930
Å
Cell c
8.4838
Å
α angle
71.51
°
β angle
108.49
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Be2Cu7
La
3.00 · 25.0%
Be
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.0818
eV/atom
Corrected total energy
-52.3360
eV
Raw total energy
-52.3360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.1147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_741_spg1

Decomposition

Be2Cu LaCu2

Computed at

2025-05-15 13:19:36

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: agm024408358).

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 agm024408358
data_agm024408358
_cell_length_a     5.39302
_cell_length_b     5.39302
_cell_length_c     8.48379
_cell_angle_alpha  71.51252
_cell_angle_beta   108.48748
_cell_angle_gamma  120.02091
_cell_volume       198.81193
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.15015 0.84985 0.45213 1.00000
  La3 La 0.84985 0.15015 0.54787 1.00000
  Be1 Be 0.32749 0.67251 0.98411 1.00000
  Be2 Be 0.67251 0.32749 0.01589 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08588 0.43351 0.21945 1.00000
  Cu3 Cu 0.56649 0.91412 0.21945 1.00000
  Cu4 Cu 0.56681 0.43319 0.21884 1.00000
  Cu5 Cu 0.91412 0.56649 0.78055 1.00000
  Cu6 Cu 0.43319 0.56681 0.78116 1.00000
  Cu7 Cu 0.43351 0.08588 0.78055 1.00000
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