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Pu(Zn10Co)2

Alexandria ALEX

Alex-ID: agm022022285 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Pu(Zn10Co)2
Alex-ID
agm022022285
Elements
3
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
693.35
ų
Cell a
9.9347
Å
Cell b
9.9347
Å
Cell c
9.9347
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Zn10Co)2
Pu
2.00 · 4.3%
Zn
40.00 · 87.0%
Co
4.00 · 8.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1114
eV/atom
Corrected total energy
-113.4123
eV
Raw total energy
-113.4123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0897
Total magnetisation
9.1548
μB

Additional Information

Prototype ID

AB2C20_0_spg227

Decomposition

Pu(Zn10Co)2

Computed at

2024-09-26 02:17:28.387510

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: agm022022285).

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 agm022022285
data_agm022022285
_cell_length_a     9.93470
_cell_length_b     9.93470
_cell_length_c     9.93470
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       693.34513
_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 0.75000 0.75000 0.75000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.95042 0.41830 0.68086 1.00000
  Zn2 Zn 0.68086 0.95042 0.95042 1.00000
  Zn3 Zn 0.41830 0.95042 0.95042 1.00000
  Zn4 Zn 0.95042 0.68086 0.41830 1.00000
  Zn5 Zn 0.95042 0.41830 0.95042 1.00000
  Zn6 Zn 0.41830 0.95042 0.68086 1.00000
  Zn7 Zn 0.68086 0.95042 0.41830 1.00000
  Zn8 Zn 0.95042 0.68086 0.95042 1.00000
  Zn9 Zn 0.68086 0.41830 0.95042 1.00000
  Zn10 Zn 0.95042 0.95042 0.41830 1.00000
  Zn11 Zn 0.95042 0.95042 0.68086 1.00000
  Zn12 Zn 0.41830 0.68086 0.95042 1.00000
  Zn13 Zn 0.29958 0.83170 0.56914 1.00000
  Zn14 Zn 0.56914 0.29958 0.29958 1.00000
  Zn15 Zn 0.83170 0.29958 0.29958 1.00000
  Zn16 Zn 0.29958 0.56914 0.83170 1.00000
  Zn17 Zn 0.29958 0.83170 0.29958 1.00000
  Zn18 Zn 0.83170 0.29958 0.56914 1.00000
  Zn19 Zn 0.56914 0.29958 0.83170 1.00000
  Zn20 Zn 0.29958 0.56914 0.29958 1.00000
  Zn21 Zn 0.56914 0.83170 0.29958 1.00000
  Zn22 Zn 0.29958 0.29958 0.83170 1.00000
  Zn23 Zn 0.29958 0.29958 0.56914 1.00000
  Zn24 Zn 0.83170 0.56914 0.29958 1.00000
  Zn25 Zn 0.38669 0.11331 0.38669 1.00000
  Zn26 Zn 0.11331 0.38669 0.11331 1.00000
  Zn27 Zn 0.11331 0.11331 0.38669 1.00000
  Zn28 Zn 0.38669 0.38669 0.11331 1.00000
  Zn29 Zn 0.38669 0.11331 0.11331 1.00000
  Zn30 Zn 0.11331 0.38669 0.38669 1.00000
  Zn31 Zn 0.86331 0.13669 0.86331 1.00000
  Zn32 Zn 0.13669 0.86331 0.13669 1.00000
  Zn33 Zn 0.13669 0.13669 0.86331 1.00000
  Zn34 Zn 0.86331 0.86331 0.13669 1.00000
  Zn35 Zn 0.86331 0.13669 0.13669 1.00000
  Zn36 Zn 0.13669 0.86331 0.86331 1.00000
  Zn37 Zn 0.62500 0.62500 0.12500 1.00000
  Zn38 Zn 0.12500 0.62500 0.62500 1.00000
  Zn39 Zn 0.62500 0.62500 0.62500 1.00000
  Zn40 Zn 0.62500 0.12500 0.62500 1.00000
  Co1 Co 0.12500 0.12500 0.62500 1.00000
  Co2 Co 0.62500 0.12500 0.12500 1.00000
  Co3 Co 0.12500 0.12500 0.12500 1.00000
  Co4 Co 0.12500 0.62500 0.12500 1.00000
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