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Pu10As8Pd3O10

Alexandria ALEX

Alex-ID: agm017406444 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Pu10As8Pd3O10
Alex-ID
agm017406444
Elements
4
Sites
31
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
566.91
ų
Cell a
9.4790
Å
Cell b
9.4790
Å
Cell c
9.4790
Å
α angle
123.51
°
β angle
123.51
°
γ angle
84.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu10As8Pd3O10
Pu
10.00 · 32.3%
As
8.00 · 25.8%
Pd
3.00 · 9.7%
O
10.00 · 32.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2314
eV/atom
Corrected total energy
-314.8508
eV
Raw total energy
-307.8279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
47.0827
Total magnetisation
48.4665
μB

Additional Information

Prototype ID

A3B8C10D10_0_spg87

Decomposition

Pu10As8Pd3O10

Computed at

2024-09-05 05:38:01.485369

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: agm017406444).

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 agm017406444
data_agm017406444
_cell_length_a     9.47896
_cell_length_b     9.47896
_cell_length_c     9.47896
_cell_angle_alpha  123.50989
_cell_angle_beta   123.50989
_cell_angle_gamma  84.02111
_cell_volume       566.90925
_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 0.65681 0.65681 0.00000 1.00000
  Pu2 Pu 0.34319 0.34319 0.00000 1.00000
  Pu3 Pu 0.87635 0.07162 0.60626 1.00000
  Pu4 Pu 0.46536 0.27009 0.39374 1.00000
  Pu5 Pu 0.27009 0.87635 0.80472 1.00000
  Pu6 Pu 0.07162 0.46536 0.19528 1.00000
  Pu7 Pu 0.12365 0.92838 0.39374 1.00000
  Pu8 Pu 0.53464 0.72991 0.60626 1.00000
  Pu9 Pu 0.72991 0.12365 0.19528 1.00000
  Pu10 Pu 0.92838 0.53464 0.80472 1.00000
  As1 As 0.75095 0.12500 0.87595 1.00000
  As2 As 0.24905 0.87500 0.12405 1.00000
  As3 As 0.87500 0.75095 0.62595 1.00000
  As4 As 0.12500 0.24905 0.37405 1.00000
  As5 As 0.72904 0.41266 0.14170 1.00000
  As6 As 0.27096 0.58734 0.85830 1.00000
  As7 As 0.58734 0.72904 0.31638 1.00000
  As8 As 0.41266 0.27096 0.68362 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  O1 O 0.54777 0.84564 0.90182 1.00000
  O2 O 0.94382 0.64595 0.09818 1.00000
  O3 O 0.64595 0.54777 0.70212 1.00000
  O4 O 0.84564 0.94382 0.29788 1.00000
  O5 O 0.45223 0.15436 0.09818 1.00000
  O6 O 0.05618 0.35405 0.90182 1.00000
  O7 O 0.35405 0.45223 0.29788 1.00000
  O8 O 0.15436 0.05618 0.70212 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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