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PuPaCu4

Alexandria ALEX

Alex-ID: agm079180533 · Space group: P6/mmm (#191)

Basic Information

Formula
PuPaCu4
Alex-ID
agm079180533
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
104.19
ų
Cell a
4.4520
Å
Cell b
4.4520
Å
Cell c
6.0703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

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
0.0358
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-40.3202
eV
Raw total energy
-40.3202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.1828
Total magnetisation
5.8096
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

PaCu5 Pu Pa

Computed at

2025-04-16 14:08:07

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: agm079180533).

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 agm079180533
data_agm079180533
_cell_length_a     4.45196
_cell_length_b     4.45196
_cell_length_c     6.07029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       104.19384
_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 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.74272 1.00000
  Cu2 Cu 0.66667 0.33333 0.25728 1.00000
  Cu3 Cu 0.66667 0.33333 0.74272 1.00000
  Cu4 Cu 0.33333 0.66667 0.25728 1.00000
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