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Pu4PaO10

Alexandria ALEX

Alex-ID: agm005995306 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Pu4PaO10
Alex-ID
agm005995306
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
198.32
ų
Cell a
5.4107
Å
Cell b
6.6312
Å
Cell c
6.6312
Å
α angle
80.42
°
β angle
65.92
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4PaO10
Pu
4.00 · 26.7%
Pa
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7561
eV/atom
Corrected total energy
-172.7950
eV
Raw total energy
-165.7721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
16.1321
Total magnetisation
17.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pu4PaO10

Computed at

2023-08-08 10:14:03.336239

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: agm005995306).

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 agm005995306
data_agm005995306
_cell_length_a     5.41068
_cell_length_b     6.63121
_cell_length_c     6.63121
_cell_angle_alpha  80.41907
_cell_angle_beta   65.92255
_cell_angle_gamma  65.92254
_cell_volume       198.32340
_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 0.40112 0.79749 0.40027 1.00000
  Pu2 Pu 0.80139 0.59973 0.79749 1.00000
  Pu3 Pu 0.19861 0.40027 0.20251 1.00000
  Pu4 Pu 0.59888 0.20251 0.59973 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.65412 0.29550 0.90363 1.00000
  O3 O 0.05038 0.09637 0.29550 1.00000
  O4 O 0.44225 0.90363 0.70450 1.00000
  O5 O 0.85325 0.70450 0.09637 1.00000
  O6 O 0.34588 0.70450 0.09637 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.14675 0.29550 0.90363 1.00000
  O9 O 0.55775 0.09637 0.29550 1.00000
  O10 O 0.94962 0.90363 0.70450 1.00000
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