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Ce8GePb6

Alexandria ALEX

Alex-ID: agm072858271 · Space group: R-3 (#148)

Basic Information

Formula
Ce8GePb6
Alex-ID
agm072858271
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
500.31
ų
Cell a
8.3913
Å
Cell b
8.3913
Å
Cell c
8.3913
Å
α angle
69.46
°
β angle
69.46
°
γ angle
69.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8GePb6
Ce
8.00 · 53.3%
Ge
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.3162
eV/atom
Corrected total energy
-79.0809
eV
Raw total energy
-79.0809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
49.1833
Total magnetisation
4.8877
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Ce5GePb3 Ce5Pb4 CePb2

Computed at

2024-10-06 08:45:10.680414

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: agm072858271).

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 agm072858271
data_agm072858271
_cell_length_a     8.39131
_cell_length_b     8.39131
_cell_length_c     8.39131
_cell_angle_alpha  69.45563
_cell_angle_beta   69.45563
_cell_angle_gamma  69.45563
_cell_volume       500.31206
_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 0.66673 0.66673 0.66673 1.00000
  Ce2 Ce 0.33327 0.33327 0.33327 1.00000
  Ce3 Ce 0.17053 0.66006 0.90716 1.00000
  Ce4 Ce 0.66006 0.90716 0.17053 1.00000
  Ce5 Ce 0.90716 0.17053 0.66006 1.00000
  Ce6 Ce 0.82947 0.33994 0.09284 1.00000
  Ce7 Ce 0.33994 0.09284 0.82947 1.00000
  Ce8 Ce 0.09284 0.82947 0.33994 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.92327 0.53160 0.30861 1.00000
  Pb2 Pb 0.53160 0.30861 0.92327 1.00000
  Pb3 Pb 0.30861 0.92327 0.53160 1.00000
  Pb4 Pb 0.07673 0.46840 0.69139 1.00000
  Pb5 Pb 0.46840 0.69139 0.07673 1.00000
  Pb6 Pb 0.69139 0.07673 0.46840 1.00000
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