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Pu(PtO4)2

Alexandria ALEX

Alex-ID: agm005994739 · Space group: C2/m (#12)

Basic Information

Formula
Pu(PtO4)2
Alex-ID
agm005994739
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.31
ų
Cell a
3.7976
Å
Cell b
7.2579
Å
Cell c
7.1240
Å
α angle
120.62
°
β angle
83.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(PtO4)2
Pu
1.00 · 9.1%
Pt
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3719
eV/atom
Formation energy
-1.2853
eV/atom
Corrected total energy
-80.3119
eV
Raw total energy
-74.6935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.2358
Total magnetisation
-0.5296
μB

Additional Information

Prototype ID

AB2C8_2023_spg12

Decomposition

PtO4 PuO3 PtO2

Computed at

2023-09-28 14:13:33

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: agm005994739).

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 agm005994739
data_agm005994739
_cell_length_a     3.79756
_cell_length_b     7.25789
_cell_length_c     7.12397
_cell_angle_alpha  120.62029
_cell_angle_beta   83.08494
_cell_angle_gamma  90.00018
_cell_volume       167.31186
_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 0.99999 1.00000
  Pt1 Pt 0.19102 0.37549 0.75094 1.00000
  Pt2 Pt 0.80895 0.62452 0.24904 1.00000
  O1 O 0.29841 0.64434 0.28869 1.00000
  O2 O 0.70157 0.35568 0.71132 1.00000
  O3 O 0.81577 0.85045 0.19322 1.00000
  O4 O 0.31361 0.09810 0.19622 1.00000
  O5 O 0.18424 0.65726 0.80675 1.00000
  O6 O 0.18423 0.14952 0.80675 1.00000
  O7 O 0.68642 0.90188 0.80374 1.00000
  O8 O 0.81577 0.34276 0.19324 1.00000
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