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Lu3Be7Cu2

Alexandria ALEX

Alex-ID: agm101397882 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Be7Cu2
Alex-ID
agm101397882
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.31
ų
Cell a
8.3267
Å
Cell b
8.3267
Å
Cell c
8.3267
Å
α angle
33.93
°
β angle
33.93
°
γ angle
33.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Be7Cu2
Lu
3.00 · 25.0%
Be
7.00 · 58.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-0.0560
eV/atom
Corrected total energy
-48.6386
eV
Raw total energy
-48.6386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8244
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

LuBe13 Lu LuCu

Computed at

2025-05-15 16:55:52

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: agm101397882).

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 agm101397882
data_agm101397882
_cell_length_a     8.32674
_cell_length_b     8.32674
_cell_length_c     8.32674
_cell_angle_alpha  33.92912
_cell_angle_beta   33.92912
_cell_angle_gamma  33.92912
_cell_volume       160.31093
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.85601 0.85601 0.85601 1.00000
  Lu3 Lu 0.14399 0.14399 0.14399 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.42096 0.42096 0.91532 1.00000
  Be3 Be 0.91532 0.42096 0.42096 1.00000
  Be4 Be 0.42096 0.91532 0.42096 1.00000
  Be5 Be 0.57904 0.57904 0.08468 1.00000
  Be6 Be 0.57904 0.08468 0.57904 1.00000
  Be7 Be 0.08468 0.57904 0.57904 1.00000
  Cu1 Cu 0.66655 0.66655 0.66655 1.00000
  Cu2 Cu 0.33345 0.33345 0.33345 1.00000
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