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Pu2Zr2Se2O5

Alexandria ALEX

Alex-ID: agm002364355 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pu2Zr2Se2O5
Alex-ID
agm002364355
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.77
ų
Cell a
4.0347
Å
Cell b
4.0347
Å
Cell c
12.6591
Å
α angle
99.17
°
β angle
99.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zr2Se2O5
O
5.00 · 45.5%
Se
2.00 · 18.2%
Zr
2.00 · 18.2%
Pu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-3.0390
eV/atom
Corrected total energy
-110.9616
eV
Raw total energy
-107.4502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
19.8161
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

Pu2SeO2 PuSe2 Pu3Se4 ZrO2

Computed at

2019-02-25 14:49:26

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: agm002364355).

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 agm002364355
data_agm002364355
_cell_length_a     4.03471
_cell_length_b     4.03471
_cell_length_c     12.65913
_cell_angle_alpha  99.17422
_cell_angle_beta   99.17423
_cell_angle_gamma  89.99944
_cell_volume       200.76964
_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
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10359 0.60362 0.20763 1.00000
  O3 O 0.39638 0.89641 0.79237 1.00000
  O4 O 0.60362 0.10359 0.20763 1.00000
  O5 O 0.89641 0.39638 0.79237 1.00000
  Se1 Se 0.20699 0.20699 0.41417 1.00000
  Se2 Se 0.79301 0.79301 0.58583 1.00000
  Zr1 Zr 0.08015 0.08015 0.16068 1.00000
  Zr2 Zr 0.91985 0.91985 0.83932 1.00000
  Pu1 Pu 0.33254 0.33254 0.66479 1.00000
  Pu2 Pu 0.66746 0.66746 0.33521 1.00000
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