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CePuAl2

Alexandria ALEX

Alex-ID: agm005651556 · Space group: Imma (#74)

Basic Information

Formula
CePuAl2
Alex-ID
agm005651556
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
174.09
ų
Cell a
6.0225
Å
Cell b
6.3462
Å
Cell c
6.3462
Å
α angle
58.86
°
β angle
61.67
°
γ angle
61.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuAl2
Ce
2.00 · 25.0%
Pu
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.2594
eV/atom
Corrected total energy
-57.5888
eV
Raw total energy
-57.5888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
14.5660
Total magnetisation
11.8468
μB

Additional Information

Prototype ID

ABC2_369_spg69

Decomposition

Pu CeAl2

Computed at

2023-07-14 15:23:47.249251

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: agm005651556).

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 agm005651556
data_agm005651556
_cell_length_a     6.02255
_cell_length_b     6.34621
_cell_length_c     6.34621
_cell_angle_alpha  58.85785
_cell_angle_beta   61.67324
_cell_angle_gamma  61.67325
_cell_volume       174.08616
_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 0.25000 0.23093 0.26907 1.00000
  Ce2 Ce 0.75000 0.76907 0.73093 1.00000
  Pu1 Pu 0.75000 0.20907 0.29093 1.00000
  Pu2 Pu 0.25000 0.79093 0.70907 1.00000
  Al1 Al 0.23739 0.26261 0.76261 1.00000
  Al2 Al 0.26261 0.73739 0.23739 1.00000
  Al3 Al 0.76261 0.73739 0.23739 1.00000
  Al4 Al 0.73739 0.26261 0.76261 1.00000
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