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Ce2ZnPb3

Alexandria ALEX

Alex-ID: agm034283916 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce2ZnPb3
Alex-ID
agm034283916
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.66
ų
Cell a
7.9505
Å
Cell b
7.9505
Å
Cell c
4.6845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZnPb3
Ce
2.00 · 33.3%
Zn
1.00 · 16.7%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.3384
eV/atom
Corrected total energy
-26.3013
eV
Raw total energy
-26.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.9577
Total magnetisation
1.7767
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Ce2Zn5Pb Ce5Pb4 CePb2

Computed at

2025-04-13 18:16:32

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: agm034283916).

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 agm034283916
data_agm034283916
_cell_length_a     7.95045
_cell_length_b     7.95045
_cell_length_c     4.68448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.74660
_cell_volume       166.66364
_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 0.14794 0.85206 0.00000 1.00000
  Ce2 Ce 0.85206 0.14794 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.67040 0.32960 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.32960 0.67040 0.50000 1.00000
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