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Ce2Np5Pb2

Alexandria ALEX

Alex-ID: agm011997162 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Np5Pb2
Alex-ID
agm011997162
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
219.62
ų
Cell a
3.3868
Å
Cell b
6.9987
Å
Cell c
10.3853
Å
α angle
65.82
°
β angle
79.77
°
γ angle
80.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Np5Pb2
Ce
2.00 · 22.2%
Np
5.00 · 55.6%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2977
eV/atom
Formation energy
0.1141
eV/atom
Corrected total energy
-82.9613
eV
Raw total energy
-82.9613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
22.5644
Total magnetisation
4.7992
μB

Additional Information

Prototype ID

A2B2C5_440_spg12

Decomposition

Ce5Pb4 Np CePb2

Computed at

2024-06-24 11:21:55.159179

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: agm011997162).

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 agm011997162
data_agm011997162
_cell_length_a     3.38685
_cell_length_b     6.99871
_cell_length_c     10.38527
_cell_angle_alpha  65.82274
_cell_angle_beta   79.77195
_cell_angle_gamma  80.02882
_cell_volume       219.61885
_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 0.94940 0.83862 0.23747 1.00000
  Ce2 Ce 0.05060 0.16138 0.76253 1.00000
  Np1 Np 0.29380 0.37266 0.50019 1.00000
  Np2 Np 0.70620 0.62734 0.49981 1.00000
  Np3 Np 0.28355 0.70311 0.70166 1.00000
  Np4 Np 0.71645 0.29689 0.29834 1.00000
  Np5 Np 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.61331 0.72405 0.98907 1.00000
  Pb2 Pb 0.38669 0.27595 0.01093 1.00000
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