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La6Cu2Pb

Alexandria ALEX

Alex-ID: agm005802196 · Space group: Immm (#71)

Basic Information

Formula
La6Cu2Pb
Alex-ID
agm005802196
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
556.72
ų
Cell a
9.0383
Å
Cell b
9.0383
Å
Cell c
9.0383
Å
α angle
101.12
°
β angle
110.12
°
γ angle
117.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Cu2Pb
La
12.00 · 66.7%
Cu
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-86.5173
eV
Raw total energy
-86.5172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
23.3531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

LaCu La3Pb La

Computed at

2023-07-07 01:20:02.900130

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: agm005802196).

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 agm005802196
data_agm005802196
_cell_length_a     9.03830
_cell_length_b     9.03830
_cell_length_c     9.03830
_cell_angle_alpha  101.11927
_cell_angle_beta   110.12392
_cell_angle_gamma  117.58706
_cell_volume       556.71795
_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 0.50834 0.70422 0.80412 1.00000
  La2 La 0.49166 0.29578 0.19588 1.00000
  La3 La 0.09991 0.29579 0.80412 1.00000
  La4 La 0.90009 0.70422 0.19588 1.00000
  La5 La 0.80249 0.77291 0.57540 1.00000
  La6 La 0.19751 0.22709 0.42460 1.00000
  La7 La 0.19751 0.77291 0.97042 1.00000
  La8 La 0.80249 0.22709 0.02958 1.00000
  La9 La 0.69846 0.37977 0.68131 1.00000
  La10 La 0.30154 0.62023 0.31869 1.00000
  La11 La 0.30154 0.98285 0.68131 1.00000
  La12 La 0.69846 0.01715 0.31869 1.00000
  Cu1 Cu 0.50000 0.38640 0.88640 1.00000
  Cu2 Cu 0.50000 0.61360 0.11360 1.00000
  Cu3 Cu 0.63393 0.00000 0.63393 1.00000
  Cu4 Cu 0.36607 1.00000 0.36607 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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