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HEAS Data Platform · Materials Science Database

Ce6Ag2Pb

Alexandria ALEX

Alex-ID: agm005758822 · Space group: P-1 (#2)

Basic Information

Formula
Ce6Ag2Pb
Alex-ID
agm005758822
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.73
ų
Cell a
5.9219
Å
Cell b
5.9048
Å
Cell c
8.7955
Å
α angle
51.66
°
β angle
105.27
°
γ angle
99.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Ag2Pb
Ce
6.00 · 66.7%
Ag
2.00 · 22.2%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.0977
eV/atom
Corrected total energy
-45.8934
eV
Raw total energy
-45.8934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.0136
Total magnetisation
2.5522
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Ce3Pb CeAg2 Ce

Computed at

2023-07-06 12:06:18.061354

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: agm005758822).

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 agm005758822
data_agm005758822
_cell_length_a     5.92190
_cell_length_b     5.90483
_cell_length_c     8.79551
_cell_angle_alpha  51.66410
_cell_angle_beta   105.27058
_cell_angle_gamma  99.22069
_cell_volume       232.72661
_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 0.34801 0.95540 0.37989 1.00000
  Ce2 Ce 0.65199 0.04460 0.62011 1.00000
  Ce3 Ce 0.80149 0.32571 0.14697 1.00000
  Ce4 Ce 0.48612 0.34458 0.84407 1.00000
  Ce5 Ce 0.51388 0.65542 0.15593 1.00000
  Ce6 Ce 0.19851 0.67429 0.85303 1.00000
  Ag1 Ag 0.14424 0.35852 0.46964 1.00000
  Ag2 Ag 0.85576 0.64148 0.53036 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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