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Ce12SbPb3

Alexandria ALEX

Alex-ID: agm044440064 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce12SbPb3
Alex-ID
agm044440064
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
444.99
ų
Cell a
4.8106
Å
Cell b
4.8102
Å
Cell c
19.2302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce12SbPb3
Ce
12.00 · 75.0%
Sb
1.00 · 6.3%
Pb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.3435
eV/atom
Corrected total energy
-91.9491
eV
Raw total energy
-91.9491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
47.6607
Total magnetisation
11.0008
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Ce6SbPb Ce3Pb

Computed at

2024-12-30 00:01:11

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: agm044440064).

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 agm044440064
data_agm044440064
_cell_length_a     4.81056
_cell_length_b     4.81024
_cell_length_c     19.23018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.98602
_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 0.50000 0.49915 0.00000 1.00000
  Ce2 Ce 0.50000 0.49936 0.24804 1.00000
  Ce3 Ce 0.50000 0.49970 0.50000 1.00000
  Ce4 Ce 0.50000 0.49936 0.75196 1.00000
  Ce5 Ce 0.50000 0.99918 0.12049 1.00000
  Ce6 Ce 0.50000 0.99959 0.37378 1.00000
  Ce7 Ce 0.50000 0.99959 0.62622 1.00000
  Ce8 Ce 0.50000 0.99918 0.87951 1.00000
  Ce9 Ce 0.00000 0.49921 0.12049 1.00000
  Ce10 Ce 0.00000 0.49957 0.37379 1.00000
  Ce11 Ce 0.00000 0.49957 0.62621 1.00000
  Ce12 Ce 0.00000 0.49921 0.87951 1.00000
  Sb1 Sb 0.00000 0.99916 0.00000 1.00000
  Pb1 Pb 0.00000 0.99938 0.24731 1.00000
  Pb2 Pb 0.00000 0.99961 0.50000 1.00000
  Pb3 Pb 0.00000 0.99938 0.75269 1.00000
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