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Ce7(Th2Pb3)2

Alexandria ALEX

Alex-ID: agm005714101 · Space group: Im-3m (#229)

Basic Information

Formula
Ce7(Th2Pb3)2
Alex-ID
agm005714101
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
524.84
ų
Cell a
8.8013
Å
Cell b
8.8013
Å
Cell c
8.8013
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7(Th2Pb3)2
Ce
7.00 · 41.2%
Th
4.00 · 23.5%
Pb
6.00 · 35.3%

Energy & Stability

Energy above hull
0.2005
eV/atom
Formation energy
-0.1302
eV/atom
Corrected total energy
-95.6903
eV
Raw total energy
-95.6903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.8111
Total magnetisation
3.6762
μB

Additional Information

Prototype ID

A4B6C7_1_spg229

Decomposition

Ce5Pb4 Th5Pb4 Th

Computed at

2023-06-30 01:33:12.088318

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: agm005714101).

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 agm005714101
data_agm005714101
_cell_length_a     8.80133
_cell_length_b     8.80133
_cell_length_c     8.80133
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       524.83507
_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 0.75000 0.50000 0.25000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Ce3 Ce 0.50000 0.75000 0.25000 1.00000
  Ce4 Ce 0.75000 0.25000 0.50000 1.00000
  Ce5 Ce 0.25000 0.50000 0.75000 1.00000
  Ce6 Ce 0.50000 0.25000 0.75000 1.00000
  Ce7 Ce 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.70010 0.00000 0.70010 1.00000
  Pb2 Pb 0.70010 0.70010 0.00000 1.00000
  Pb3 Pb 1.00000 0.29990 0.29990 1.00000
  Pb4 Pb 0.29990 1.00000 0.29990 1.00000
  Pb5 Pb 0.29990 0.29990 1.00000 1.00000
  Pb6 Pb 0.00000 0.70010 0.70010 1.00000
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