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Ce2Nd2FePb2

Alexandria ALEX

Alex-ID: agm024281452 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Nd2FePb2
Alex-ID
agm024281452
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.15
ų
Cell a
9.3905
Å
Cell b
9.3905
Å
Cell c
9.3905
Å
α angle
150.19
°
β angle
150.19
°
γ angle
42.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd2FePb2
Ce
2.00 · 28.6%
Nd
2.00 · 28.6%
Fe
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4396
eV/atom
Corrected total energy
-40.3601
eV
Raw total energy
-40.3601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
4.8851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ce3FePb CeFe Nd4Pb3

Computed at

2024-12-21 10:27:33

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: agm024281452).

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 agm024281452
data_agm024281452
_cell_length_a     9.39051
_cell_length_b     9.39051
_cell_length_c     9.39051
_cell_angle_alpha  150.18814
_cell_angle_beta   150.18814
_cell_angle_gamma  42.66531
_cell_volume       204.15299
_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
  Nd1 Nd 0.17389 0.17389 1.00000 1.00000
  Nd2 Nd 0.82611 0.82611 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.36051 0.36051 0.00000 1.00000
  Pb2 Pb 0.63949 0.63949 0.00000 1.00000
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