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Ce4Hg5Pb

Alexandria ALEX

Alex-ID: agm006129472 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Hg5Pb
Alex-ID
agm006129472
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.91
ų
Cell a
5.2166
Å
Cell b
6.6145
Å
Cell c
8.6448
Å
α angle
103.36
°
β angle
107.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Hg5Pb
Ce
4.00 · 40.0%
Hg
5.00 · 50.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.2964
eV/atom
Corrected total energy
-32.2127
eV
Raw total energy
-32.2127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
29.6207
Total magnetisation
3.9640
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Ce5HgPb3 CeHg2

Computed at

2023-10-11 01:56:00

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: agm006129472).

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 agm006129472
data_agm006129472
_cell_length_a     5.21656
_cell_length_b     6.61447
_cell_length_c     8.64481
_cell_angle_alpha  103.36080
_cell_angle_beta   107.56073
_cell_angle_gamma  90.00000
_cell_volume       275.90656
_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 0.69103 0.33788 0.38206 1.00000
  Ce2 Ce 0.09635 0.82793 0.19270 1.00000
  Ce3 Ce 0.30897 0.66212 0.61794 1.00000
  Ce4 Ce 0.90365 0.17207 0.80730 1.00000
  Hg1 Hg 0.27943 0.15437 0.55886 1.00000
  Hg2 Hg 0.09786 0.34877 0.19573 1.00000
  Hg3 Hg 0.90214 0.65123 0.80427 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  Hg5 Hg 0.72057 0.84563 0.44114 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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