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Ce7PbAu2

Alexandria ALEX

Alex-ID: agm003512965 · Space group: Cmmm (#65)

Basic Information

Formula
Ce7PbAu2
Alex-ID
agm003512965
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
332.26
ų
Cell a
5.1672
Å
Cell b
8.6856
Å
Cell c
8.6856
Å
α angle
121.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7PbAu2
Ce
7.00 · 70.0%
Pb
1.00 · 10.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4036
eV/atom
Formation energy
0.0436
eV/atom
Corrected total energy
-51.3642
eV
Raw total energy
-51.3642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
36.1611
Total magnetisation
6.7153
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Ce3Pb Ce CeAu

Computed at

2022-03-12 19:01:51.456173

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: agm003512965).

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 agm003512965
data_agm003512965
_cell_length_a     5.16721
_cell_length_b     8.68559
_cell_length_c     8.68560
_cell_angle_alpha  121.53152
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.25715
_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 0.00000 0.77059 0.22941 1.00000
  Ce2 Ce 0.00000 0.22941 0.77059 1.00000
  Ce3 Ce 0.50000 0.04819 0.27855 1.00000
  Ce4 Ce 0.50000 0.95181 0.72145 1.00000
  Ce5 Ce 0.50000 0.27855 0.04819 1.00000
  Ce6 Ce 0.50000 0.72145 0.95181 1.00000
  Ce7 Ce 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.69151 0.30849 1.00000
  Au2 Au 0.50000 0.30849 0.69151 1.00000
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