Navigation

HEAS Data Platform · Materials Science Database

Pu7ZrO16

Alexandria ALEX

Alex-ID: agm023782829 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu7ZrO16
Alex-ID
agm023782829
Elements
3
Sites
24
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
307.55
ų
Cell a
7.5788
Å
Cell b
7.5788
Å
Cell c
5.3545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7ZrO16
Pu
7.00 · 29.2%
Zr
1.00 · 4.2%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-3.6035
eV/atom
Corrected total energy
-274.6864
eV
Raw total energy
-263.4497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2733
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB7C16_2_spg115

Decomposition

ZrO2 PuO2

Computed at

2025-01-15 08:24:48

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: agm023782829).

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 agm023782829
data_agm023782829
_cell_length_a     7.57876
_cell_length_b     7.57876
_cell_length_c     5.35455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.55215
_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 0.74820 0.74820 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.74820 0.25180 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Pu5 Pu 0.25180 0.74820 0.50000 1.00000
  Pu6 Pu 0.00000 0.00000 0.00000 1.00000
  Pu7 Pu 0.25180 0.25180 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.74326 0.50000 0.24458 1.00000
  O2 O 0.50000 0.74326 0.24458 1.00000
  O3 O 0.50000 0.74326 0.75542 1.00000
  O4 O 0.74326 0.50000 0.75542 1.00000
  O5 O 0.74781 0.00000 0.25063 1.00000
  O6 O 0.50000 0.25674 0.24458 1.00000
  O7 O 0.50000 0.25674 0.75542 1.00000
  O8 O 0.74781 0.00000 0.74937 1.00000
  O9 O 0.25674 0.50000 0.24458 1.00000
  O10 O 0.00000 0.74781 0.25063 1.00000
  O11 O 0.00000 0.74781 0.74937 1.00000
  O12 O 0.25674 0.50000 0.75542 1.00000
  O13 O 0.25219 0.00000 0.25063 1.00000
  O14 O 0.00000 0.25219 0.25063 1.00000
  O15 O 0.00000 0.25219 0.74937 1.00000
  O16 O 0.25219 0.00000 0.74937 1.00000
Get direct link