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HEAS Data Platform · Materials Science Database

Ce5ZnPb3

Alexandria ALEX

Alex-ID: agm047869737 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ce5ZnPb3
Alex-ID
agm047869737
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
525.61
ų
Cell a
9.6036
Å
Cell b
9.6036
Å
Cell c
6.5805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5ZnPb3
Ce
10.00 · 55.6%
Zn
2.00 · 11.1%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3723
eV/atom
Corrected total energy
-90.8459
eV
Raw total energy
-90.8459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.5074
Total magnetisation
14.3038
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Ce5ZnPb3

Computed at

2024-12-12 11:44:52

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: agm047869737).

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 agm047869737
data_agm047869737
_cell_length_a     9.60363
_cell_length_b     9.60363
_cell_length_c     6.58050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       525.60628
_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
  Ce1 Ce 0.72206 0.72206 0.25000 1.00000
  Ce2 Ce 0.27794 0.00000 0.25000 1.00000
  Ce3 Ce 0.00000 0.27794 0.25000 1.00000
  Ce4 Ce 0.27794 0.27794 0.75000 1.00000
  Ce5 Ce 0.72206 0.00000 0.75000 1.00000
  Ce6 Ce 0.00000 0.72206 0.75000 1.00000
  Ce7 Ce 0.66667 0.33333 0.50000 1.00000
  Ce8 Ce 0.33333 0.66667 0.50000 1.00000
  Ce9 Ce 0.33333 0.66667 0.00000 1.00000
  Ce10 Ce 0.66667 0.33333 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.37235 0.37235 0.25000 1.00000
  Pb2 Pb 0.62765 0.00000 0.25000 1.00000
  Pb3 Pb 0.00000 0.62765 0.25000 1.00000
  Pb4 Pb 0.62765 0.62765 0.75000 1.00000
  Pb5 Pb 0.37235 0.00000 0.75000 1.00000
  Pb6 Pb 0.00000 0.37235 0.75000 1.00000
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