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Pu2ZnRu4

Alexandria ALEX

Alex-ID: agm005894841 · Space group: C2/m (#12)

Basic Information

Formula
Pu2ZnRu4
Alex-ID
agm005894841
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.03
ų
Cell a
10.7762
Å
Cell b
5.5485
Å
Cell c
5.6441
Å
α angle
119.51
°
β angle
60.45
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ZnRu4
Pu
4.00 · 28.6%
Zn
2.00 · 14.3%
Ru
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.0797
eV/atom
Corrected total energy
-135.2069
eV
Raw total energy
-135.2069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
20.9907
Total magnetisation
15.3282
μB

Additional Information

Prototype ID

AB2C4_2525_spg71

Decomposition

PuZnRu2 PuRu2

Computed at

2023-10-17 00:21:15

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: agm005894841).

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 agm005894841
data_agm005894841
_cell_length_a     10.77623
_cell_length_b     5.54852
_cell_length_c     5.64407
_cell_angle_alpha  119.50950
_cell_angle_beta   60.44898
_cell_angle_gamma  90.02890
_cell_volume       242.03456
_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 0.99732 0.66119 0.32284 1.00000
  Pu2 Pu 0.00268 0.33881 0.67716 1.00000
  Pu3 Pu 0.50270 0.83850 0.67710 1.00000
  Pu4 Pu 0.49730 0.16150 0.32290 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.73338 0.50677 0.01530 1.00000
  Ru2 Ru 0.74996 0.49312 0.50020 1.00000
  Ru3 Ru 0.75004 0.00540 0.49968 1.00000
  Ru4 Ru 0.76663 0.99115 0.98460 1.00000
  Ru5 Ru 0.23337 0.00885 0.01540 1.00000
  Ru6 Ru 0.24996 0.99460 0.50032 1.00000
  Ru7 Ru 0.25004 0.50688 0.49980 1.00000
  Ru8 Ru 0.26662 0.49323 0.98470 1.00000
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