Navigation

HEAS Data Platform · Materials Science Database

Ce2PuAl

Alexandria ALEX

Alex-ID: agm005649649 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ce2PuAl
Alex-ID
agm005649649
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
199.15
ų
Cell a
6.5515
Å
Cell b
6.5735
Å
Cell c
6.5735
Å
α angle
59.12
°
β angle
60.11
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuAl
Ce
4.00 · 50.0%
Pu
2.00 · 25.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.1473
eV/atom
Corrected total energy
-61.0689
eV
Raw total energy
-61.0689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
17.9747
Total magnetisation
14.8629
μB

Additional Information

Prototype ID

ABC2_369_spg69

Decomposition

Ce6PuAl2 Pu CeAl2

Computed at

2023-07-11 18:44:28.577191

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: agm005649649).

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 agm005649649
data_agm005649649
_cell_length_a     6.55151
_cell_length_b     6.57348
_cell_length_c     6.57348
_cell_angle_alpha  59.12327
_cell_angle_beta   60.11046
_cell_angle_gamma  60.11047
_cell_volume       199.14538
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
Get direct link