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CePu2Pa3

Alexandria ALEX

Alex-ID: agm003409331 · Space group: P2_1/m (#11)

Basic Information

Formula
CePu2Pa3
Alex-ID
agm003409331
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
283.55
ų
Cell a
3.5146
Å
Cell b
8.2091
Å
Cell c
9.8709
Å
α angle
95.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2Pa3
Ce
2.00 · 16.7%
Pu
4.00 · 33.3%
Pa
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2957
eV/atom
Formation energy
0.2871
eV/atom
Corrected total energy
-122.7426
eV
Raw total energy
-122.7426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.6968
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB2C3_1061_spg11

Decomposition

Ce6Pu Pu Pa

Computed at

2022-02-12 22:01:20.300710

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: agm003409331).

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 agm003409331
data_agm003409331
_cell_length_a     3.51459
_cell_length_b     8.20905
_cell_length_c     9.87091
_cell_angle_alpha  95.35841
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.54581
_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 0.68968 0.29122 1.00000
  Ce2 Ce 0.75000 0.31032 0.70878 1.00000
  Pu1 Pu 0.25000 0.48464 0.84404 1.00000
  Pu2 Pu 0.75000 0.51536 0.15596 1.00000
  Pu3 Pu 0.75000 0.05664 0.43434 1.00000
  Pu4 Pu 0.25000 0.94336 0.56566 1.00000
  Pa1 Pa 0.75000 0.01495 0.17655 1.00000
  Pa2 Pa 0.25000 0.98505 0.82345 1.00000
  Pa3 Pa 0.75000 0.69239 0.95884 1.00000
  Pa4 Pa 0.25000 0.30761 0.04116 1.00000
  Pa5 Pa 0.25000 0.27867 0.38730 1.00000
  Pa6 Pa 0.75000 0.72133 0.61270 1.00000
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