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Yb6ZnPb2

Alexandria ALEX

Alex-ID: agm002385202 · Space group: P-62m (#189)

Basic Information

Formula
Yb6ZnPb2
Alex-ID
agm002385202
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
283.41
ų
Cell a
4.3365
Å
Cell b
8.6870
Å
Cell c
8.6870
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb6ZnPb2
Pb
2.00 · 22.2%
Zn
1.00 · 11.1%
Yb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.3854
eV/atom
Corrected total energy
-21.3197
eV
Raw total energy
-21.3197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Yb2Pb YbZn Yb

Computed at

2019-07-15 02:44:21

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: agm002385202).

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 agm002385202
data_agm002385202
_cell_length_a     4.33654
_cell_length_b     8.68696
_cell_length_c     8.68696
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.40602
_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
  Yb1 Yb 0.00000 0.74930 0.74930 1.00000
  Yb2 Yb 0.00000 0.25070 0.00000 1.00000
  Yb3 Yb 0.00000 0.00000 0.25070 1.00000
  Yb4 Yb 0.50000 0.00000 0.59502 1.00000
  Yb5 Yb 0.50000 0.59502 0.00000 1.00000
  Yb6 Yb 0.50000 0.40498 0.40498 1.00000
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