Navigation

HEAS Data Platform · Materials Science Database

PuZn2Co3

Alexandria ALEX

Alex-ID: agm034123023 · Space group: P6/mmm (#191)

Basic Information

Formula
PuZn2Co3
Alex-ID
agm034123023
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
89.48
ų
Cell a
5.0791
Å
Cell b
5.0791
Å
Cell c
4.0054
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn2Co3
Pu
1.00 · 16.7%
Zn
2.00 · 33.3%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1789
eV/atom
Formation energy
0.0667
eV/atom
Corrected total energy
-37.8596
eV
Raw total energy
-37.8596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5282
Total magnetisation
8.2473
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Pu2Co17 Pu(Zn10Co)2 PuCo3

Computed at

2024-09-13 13:12:29.573252

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: agm034123023).

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 agm034123023
data_agm034123023
_cell_length_a     5.07906
_cell_length_b     5.07906
_cell_length_c     4.00536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       89.48243
_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
  Zn1 Zn 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.66667 0.33333 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
Get direct link