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Ce3Pb4Au3

Alexandria ALEX

Alex-ID: agm005681908 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ce3Pb4Au3
Alex-ID
agm005681908
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
536.02
ų
Cell a
8.8634
Å
Cell b
8.8634
Å
Cell c
8.8634
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pb4Au3
Ce
6.00 · 30.0%
Pb
8.00 · 40.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.4952
eV/atom
Corrected total energy
-94.8381
eV
Raw total energy
-94.8381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8533
Total magnetisation
2.8591
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

CePbAu2 CePb3 CePbAu

Computed at

2023-06-29 08:11:10.591535

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: agm005681908).

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 agm005681908
data_agm005681908
_cell_length_a     8.86339
_cell_length_b     8.86339
_cell_length_c     8.86340
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       536.01674
_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 0.62500 0.75000 0.87500 1.00000
  Ce2 Ce 0.87500 0.25000 0.62500 1.00000
  Ce3 Ce 0.12500 0.37500 0.25000 1.00000
  Ce4 Ce 0.37500 0.12500 0.75000 1.00000
  Ce5 Ce 0.25000 0.87500 0.12500 1.00000
  Ce6 Ce 0.75000 0.62500 0.37500 1.00000
  Pb1 Pb 0.00000 0.00000 0.31104 1.00000
  Pb2 Pb 0.50000 0.31104 0.50000 1.00000
  Pb3 Pb 0.68896 0.18896 0.18896 1.00000
  Pb4 Pb 0.00000 0.00000 0.81104 1.00000
  Pb5 Pb 0.81104 0.50000 0.00000 1.00000
  Pb6 Pb 0.50000 0.81104 0.50000 1.00000
  Pb7 Pb 0.31104 0.50000 0.00000 1.00000
  Pb8 Pb 0.18896 0.68896 0.68896 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000
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