Navigation

HEAS Data Platform · Materials Science Database

Ce2Nd3PuP6

Alexandria ALEX

Alex-ID: agm034339873 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Nd3PuP6
Alex-ID
agm034339873
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.82
ų
Cell a
9.1974
Å
Cell b
9.1974
Å
Cell c
8.2186
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd3PuP6
Ce
2.00 · 16.7%
Nd
3.00 · 25.0%
Pu
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.4619
eV/atom
Corrected total energy
-90.5188
eV
Raw total energy
-90.5188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
19.8447
Total magnetisation
6.0108
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

CeNd2P3 CePuP2 CeNd5P6

Computed at

2025-01-24 22:26:10

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: agm034339873).

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 agm034339873
data_agm034339873
_cell_length_a     9.19740
_cell_length_b     9.19740
_cell_length_c     8.21856
_cell_angle_alpha  77.01507
_cell_angle_beta   102.98493
_cell_angle_gamma  154.16331
_cell_volume       294.82412
_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 0.83427 0.16573 0.66848 1.00000
  Ce2 Ce 0.16573 0.83427 0.33152 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.83324 0.16676 0.16611 1.00000
  Nd3 Nd 0.16676 0.83324 0.83389 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33607 0.66393 0.91251 1.00000
  P2 P 0.66880 0.33120 0.57845 1.00000
  P3 P 0.66393 0.33607 0.08749 1.00000
  P4 P 0.00161 0.99839 0.24111 1.00000
  P5 P 0.99839 0.00161 0.75889 1.00000
  P6 P 0.33120 0.66880 0.42155 1.00000
Get direct link