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Pu10P8Pt3O10

Alexandria ALEX

Alex-ID: agm017392551 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Pu10P8Pt3O10
Alex-ID
agm017392551
Elements
4
Sites
31
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
534.10
ų
Cell a
9.3532
Å
Cell b
9.3532
Å
Cell c
9.3532
Å
α angle
124.49
°
β angle
124.49
°
γ angle
82.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu10P8Pt3O10
Pu
10.00 · 32.3%
P
8.00 · 25.8%
Pt
3.00 · 9.7%
O
10.00 · 32.3%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-2.2509
eV/atom
Corrected total energy
-324.2223
eV
Raw total energy
-317.1993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
64.6322
Total magnetisation
-29.0490
μB

Additional Information

Prototype ID

A3B8C10D10_0_spg87

Decomposition

Pu2PO2 PuPPt Pu7O12 P2Pt

Computed at

2024-09-14 08:27:17.835953

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: agm017392551).

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 agm017392551
data_agm017392551
_cell_length_a     9.35316
_cell_length_b     9.35316
_cell_length_c     9.35316
_cell_angle_alpha  124.49213
_cell_angle_beta   124.49213
_cell_angle_gamma  82.38094
_cell_volume       534.09892
_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 0.64212 0.64212 0.00000 1.00000
  Pu2 Pu 0.35788 0.35788 0.00000 1.00000
  Pu3 Pu 0.46016 0.26589 0.38879 1.00000
  Pu4 Pu 0.87710 0.07136 0.61121 1.00000
  Pu5 Pu 0.07136 0.46016 0.19427 1.00000
  Pu6 Pu 0.26589 0.87710 0.80573 1.00000
  Pu7 Pu 0.53984 0.73411 0.61121 1.00000
  Pu8 Pu 0.12290 0.92864 0.38879 1.00000
  Pu9 Pu 0.92864 0.53984 0.80573 1.00000
  Pu10 Pu 0.73411 0.12290 0.19427 1.00000
  P1 P 0.24866 0.87146 0.12012 1.00000
  P2 P 0.75134 0.12854 0.87988 1.00000
  P3 P 0.12854 0.24866 0.37721 1.00000
  P4 P 0.87146 0.75134 0.62279 1.00000
  P5 P 0.26393 0.60688 0.87080 1.00000
  P6 P 0.73607 0.39312 0.12920 1.00000
  P7 P 0.39312 0.26393 0.65705 1.00000
  P8 P 0.60688 0.73607 0.34295 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  O1 O 0.93932 0.64117 0.09769 1.00000
  O2 O 0.54349 0.84163 0.90231 1.00000
  O3 O 0.84163 0.93932 0.29814 1.00000
  O4 O 0.64117 0.54349 0.70186 1.00000
  O5 O 0.06068 0.35883 0.90231 1.00000
  O6 O 0.45651 0.15837 0.09769 1.00000
  O7 O 0.15837 0.06068 0.70186 1.00000
  O8 O 0.35883 0.45651 0.29814 1.00000
  O9 O 0.75000 0.25000 0.50000 1.00000
  O10 O 0.25000 0.75000 0.50000 1.00000
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