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Pu2(CoNi)5

Alexandria ALEX

Alex-ID: agm005658562 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pu2(CoNi)5
Alex-ID
agm005658562
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
162.55
ų
Cell a
3.9940
Å
Cell b
4.8532
Å
Cell c
8.3859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2(CoNi)5
Pu
2.00 · 16.7%
Co
5.00 · 41.7%
Ni
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-94.6212
eV
Raw total energy
-94.6212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
23.0907
Total magnetisation
1.2608
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

PuNi3 Co PuNi2

Computed at

2023-06-18 22:06:07.493467

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: agm005658562).

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 agm005658562
data_agm005658562
_cell_length_a     3.99405
_cell_length_b     4.85317
_cell_length_c     8.38593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.55135
_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
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.33222 1.00000
  Co2 Co 0.00000 0.00000 0.83727 1.00000
  Co3 Co 0.00000 0.00000 0.16273 1.00000
  Co4 Co 0.00000 0.50000 0.66778 1.00000
  Co5 Co 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.74993 0.24945 1.00000
  Ni3 Ni 0.50000 0.25007 0.75055 1.00000
  Ni4 Ni 0.50000 0.25007 0.24945 1.00000
  Ni5 Ni 0.50000 0.74993 0.75055 1.00000
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