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HEAS Data Platform · Materials Science Database

Lu6ZnPb2

Alexandria ALEX

Alex-ID: agm002385155 · Space group: P-62m (#189)

Basic Information

Formula
Lu6ZnPb2
Alex-ID
agm002385155
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
241.21
ų
Cell a
3.9069
Å
Cell b
8.4433
Å
Cell c
8.4433
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu6ZnPb2
Pb
2.00 · 22.2%
Zn
1.00 · 11.1%
Lu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.2811
eV/atom
Corrected total energy
-38.3507
eV
Raw total energy
-38.3507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1382
Total magnetisation
1.2623
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

LuZn Lu5Pb3 Lu

Computed at

2019-07-14 22:04:52

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: agm002385155).

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 agm002385155
data_agm002385155
_cell_length_a     3.90693
_cell_length_b     8.44329
_cell_length_c     8.44329
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.20685
_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
  Pb1 Pb 0.00000 0.66667 0.33333 1.00000
  Pb2 Pb 0.00000 0.33333 0.66667 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Lu1 Lu 0.00000 0.74305 0.74305 1.00000
  Lu2 Lu 0.00000 0.25695 1.00000 1.00000
  Lu3 Lu 0.00000 1.00000 0.25695 1.00000
  Lu4 Lu 0.50000 0.00000 0.61091 1.00000
  Lu5 Lu 0.50000 0.61091 0.00000 1.00000
  Lu6 Lu 0.50000 0.38909 0.38909 1.00000
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