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Ce2In2Pb

Alexandria ALEX

Alex-ID: agm005889134 · Space group: C2/c (#15)

Basic Information

Formula
Ce2In2Pb
Alex-ID
agm005889134
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.07
ų
Cell a
6.2574
Å
Cell b
6.4269
Å
Cell c
9.2879
Å
α angle
63.75
°
β angle
70.31
°
γ angle
60.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2In2Pb
Ce
4.00 · 40.0%
In
4.00 · 40.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-44.8452
eV
Raw total energy
-44.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0857
Total magnetisation
4.3509
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

CeIn Ce5Pb4 CeIn3

Computed at

2023-08-03 20:54:43.339534

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: agm005889134).

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 agm005889134
data_agm005889134
_cell_length_a     6.25742
_cell_length_b     6.42692
_cell_length_c     9.28792
_cell_angle_alpha  63.74503
_cell_angle_beta   70.31442
_cell_angle_gamma  60.86855
_cell_volume       289.07226
_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 0.53242 0.82055 0.85698 1.00000
  Ce2 Ce 0.79006 0.32055 0.35698 1.00000
  Ce3 Ce 0.46758 0.17945 0.14302 1.00000
  Ce4 Ce 0.20994 0.67945 0.64302 1.00000
  In1 In 0.26293 0.22622 0.52046 1.00000
  In2 In 0.00961 0.27378 0.97954 1.00000
  In3 In 0.73707 0.77378 0.47954 1.00000
  In4 In 0.99039 0.72622 0.02046 1.00000
  Pb1 Pb 0.24122 0.75000 0.25000 1.00000
  Pb2 Pb 0.75878 0.25000 0.75000 1.00000
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