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Pu3(CoP)4

Alexandria ALEX

Alex-ID: agm009773992 · Space group: Immm (#71)

Basic Information

Formula
Pu3(CoP)4
Alex-ID
agm009773992
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.17
ų
Cell a
11.9314
Å
Cell b
11.9314
Å
Cell c
11.9314
Å
α angle
161.63
°
β angle
161.57
°
γ angle
26.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(CoP)4
Pu
3.00 · 27.3%
Co
4.00 · 36.4%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.8536
eV/atom
Corrected total energy
-102.5200
eV
Raw total energy
-102.5200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
30.3592
Total magnetisation
14.6482
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

PuCoP Pu10Co28P19 PuP

Computed at

2024-09-13 12:44:42.756650

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: agm009773992).

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 agm009773992
data_agm009773992
_cell_length_a     11.93144
_cell_length_b     11.93144
_cell_length_c     11.93144
_cell_angle_alpha  161.63273
_cell_angle_beta   161.56729
_cell_angle_gamma  26.13589
_cell_volume       169.17487
_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 0.14495 0.64495 0.50000 1.00000
  Pu2 Pu 0.85505 0.35505 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.59881 0.09881 0.50000 1.00000
  Co2 Co 0.74905 0.74905 0.00000 1.00000
  Co3 Co 0.25095 0.25095 0.00000 1.00000
  Co4 Co 0.40119 0.90119 0.50000 1.00000
  P1 P 0.05120 0.05120 0.00000 1.00000
  P2 P 0.94880 0.94880 0.00000 1.00000
  P3 P 0.30341 0.80341 0.50000 1.00000
  P4 P 0.69659 0.19659 0.50000 1.00000
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