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PuPaCu4

Alexandria ALEX

Alex-ID: agm005826558 · Space group: Immm (#71)

Basic Information

Formula
PuPaCu4
Alex-ID
agm005826558
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
103.50
ų
Cell a
4.4672
Å
Cell b
5.3752
Å
Cell c
5.3752
Å
α angle
91.80
°
β angle
114.55
°
γ angle
114.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaCu4
Pu
1.00 · 16.7%
Pa
1.00 · 16.7%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-40.3446
eV
Raw total energy
-40.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.9034
Total magnetisation
5.7612
μB

Additional Information

Prototype ID

ABC4_1196_spg71

Decomposition

PaCu5 Pu Pa

Computed at

2023-07-28 03:43:50.820639

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: agm005826558).

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 agm005826558
data_agm005826558
_cell_length_a     4.46724
_cell_length_b     5.37515
_cell_length_c     5.37515
_cell_angle_alpha  91.79674
_cell_angle_beta   114.54608
_cell_angle_gamma  114.54608
_cell_volume       103.49979
_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
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.24519 0.41208 0.57832 1.00000
  Cu2 Cu 0.24519 0.07832 0.91208 1.00000
  Cu3 Cu 0.75481 0.92168 0.08792 1.00000
  Cu4 Cu 0.75481 0.58792 0.42168 1.00000
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