Navigation

HEAS Data Platform · Materials Science Database

PuZn2CuO6

Alexandria ALEX

Alex-ID: agm004949293 · Space group: P2_1/c (#14)

Basic Information

Formula
PuZn2CuO6
Alex-ID
agm004949293
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
238.03
ų
Cell a
5.7103
Å
Cell b
5.2072
Å
Cell c
8.0427
Å
α angle
90.00
°
β angle
95.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn2CuO6
Pu
2.00 · 10.0%
Zn
4.00 · 20.0%
Cu
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-2.0066
eV/atom
Corrected total energy
-141.7277
eV
Raw total energy
-133.3002
eV

Electronic Structure

Indirect band gap
0.1210
eV
Direct band gap
0.1791
eV
DOS at Fermi level
2.7867
Total magnetisation
-1.9855
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

PuO3 ZnO CuO

Computed at

2022-07-29 21:05:30.750181

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: agm004949293).

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 agm004949293
data_agm004949293
_cell_length_a     5.71032
_cell_length_b     5.20719
_cell_length_c     8.04272
_cell_angle_alpha  90.00000
_cell_angle_beta   95.54157
_cell_angle_gamma  90.00000
_cell_volume       238.03020
_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 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.05214 0.99145 0.21817 1.00000
  Zn2 Zn 0.44786 0.49145 0.28183 1.00000
  Zn3 Zn 0.55214 0.50855 0.71817 1.00000
  Zn4 Zn 0.94786 0.00855 0.78183 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  O1 O 0.89144 0.38430 0.75029 1.00000
  O2 O 0.84093 0.17766 0.05186 1.00000
  O3 O 0.88403 0.18919 0.40497 1.00000
  O4 O 0.61597 0.68919 0.09503 1.00000
  O5 O 0.65907 0.67766 0.44814 1.00000
  O6 O 0.60856 0.88430 0.74971 1.00000
  O7 O 0.39144 0.11570 0.25029 1.00000
  O8 O 0.34093 0.32234 0.55186 1.00000
  O9 O 0.38403 0.31081 0.90497 1.00000
  O10 O 0.15907 0.82234 0.94814 1.00000
  O11 O 0.11597 0.81081 0.59503 1.00000
  O12 O 0.10856 0.61570 0.24971 1.00000
Get direct link