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Ce2InPb5

Alexandria ALEX

Alex-ID: agm014986902 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2InPb5
Alex-ID
agm014986902
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.26
ų
Cell a
6.8638
Å
Cell b
6.8638
Å
Cell c
6.8638
Å
α angle
119.53
°
β angle
119.53
°
γ angle
90.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2InPb5
Ce
2.00 · 25.0%
In
1.00 · 12.5%
Pb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.3578
eV/atom
Corrected total energy
-36.0419
eV
Raw total energy
-36.0418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4931
Total magnetisation
1.6411
μB

Additional Information

Prototype ID

AB2C5_1286_spg42

Decomposition

Ce2InPb5

Computed at

2024-11-07 19:33:26.330003

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: agm014986902).

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 agm014986902
data_agm014986902
_cell_length_a     6.86383
_cell_length_b     6.86383
_cell_length_c     6.86383
_cell_angle_alpha  119.52768
_cell_angle_beta   119.52768
_cell_angle_gamma  90.82005
_cell_volume       230.26347
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
  Pb5 Pb 0.50000 0.50000 0.00000 1.00000
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