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CeNd3Pb2

Alexandria ALEX

Alex-ID: agm033258045 · Space group: P2_1/m (#11)

Basic Information

Formula
CeNd3Pb2
Alex-ID
agm033258045
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
378.66
ų
Cell a
6.9738
Å
Cell b
5.0784
Å
Cell c
10.6921
Å
α angle
90.00
°
β angle
90.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3Pb2
Ce
2.00 · 16.7%
Nd
6.00 · 50.0%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.3962
eV/atom
Corrected total energy
-60.0895
eV
Raw total energy
-60.0895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
20.8509
Total magnetisation
2.2925
μB

Additional Information

Prototype ID

AB2C3_477_spg11

Decomposition

Ce3Pb Nd5Pb3 Ce

Computed at

2025-04-13 15:00:41

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: agm033258045).

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 agm033258045
data_agm033258045
_cell_length_a     6.97377
_cell_length_b     5.07842
_cell_length_c     10.69214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.42157
_cell_angle_gamma  90.00000
_cell_volume       378.65984
_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 0.41311 0.25000 0.20795 1.00000
  Ce2 Ce 0.58689 0.75000 0.79205 1.00000
  Nd1 Nd 0.66745 0.75000 0.44668 1.00000
  Nd2 Nd 0.33255 0.25000 0.55332 1.00000
  Nd3 Nd 0.07884 0.75000 0.70960 1.00000
  Nd4 Nd 0.92116 0.25000 0.29040 1.00000
  Nd5 Nd 0.83172 0.25000 0.94616 1.00000
  Nd6 Nd 0.16828 0.75000 0.05384 1.00000
  Pb1 Pb 0.80792 0.25000 0.62456 1.00000
  Pb2 Pb 0.19208 0.75000 0.37544 1.00000
  Pb3 Pb 0.68636 0.75000 0.12366 1.00000
  Pb4 Pb 0.31364 0.25000 0.87634 1.00000
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