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Pu(CuP)2

Alexandria ALEX

Alex-ID: agm033019239 · Space group: Cmcm (#63)

Basic Information

Formula
Pu(CuP)2
Alex-ID
agm033019239
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
157.38
ų
Cell a
11.6827
Å
Cell b
11.6827
Å
Cell c
3.6940
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CuP)2
Pu
2.00 · 20.0%
Cu
4.00 · 40.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.5206
eV/atom
Corrected total energy
-72.1493
eV
Raw total energy
-72.1493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.4611
Total magnetisation
9.5006
μB

Additional Information

Prototype ID

AB2C2_1573_spg11

Decomposition

Pu(CuP)2

Computed at

2024-11-30 15:11:26.857348

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: agm033019239).

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 agm033019239
data_agm033019239
_cell_length_a     11.68269
_cell_length_b     11.68269
_cell_length_c     3.69400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.81089
_cell_volume       157.38071
_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 0.34555 0.65445 0.25000 1.00000
  Pu2 Pu 0.65445 0.34555 0.75000 1.00000
  Cu1 Cu 0.03993 0.96007 0.75000 1.00000
  Cu2 Cu 0.45998 0.54002 0.75000 1.00000
  Cu3 Cu 0.96007 0.03993 0.25000 1.00000
  Cu4 Cu 0.54002 0.45998 0.25000 1.00000
  P1 P 0.74994 0.25006 0.25000 1.00000
  P2 P 0.25006 0.74994 0.75000 1.00000
  P3 P 0.89366 0.10634 0.75000 1.00000
  P4 P 0.10634 0.89366 0.25000 1.00000
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