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PuPaGeO

Alexandria ALEX

Alex-ID: agm005202083 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuPaGeO
Alex-ID
agm005202083
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
152.34
ų
Cell a
3.9623
Å
Cell b
3.9623
Å
Cell c
9.7030
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaGeO
Pu
2.00 · 25.0%
Pa
2.00 · 25.0%
Ge
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-1.6785
eV/atom
Corrected total energy
-80.2402
eV
Raw total energy
-78.8356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
9.7565
Total magnetisation
9.3556
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

Pu5Ge3 Pa5Ge4 PaO2

Computed at

2022-07-10 16:16:05.173625

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: agm005202083).

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 agm005202083
data_agm005202083
_cell_length_a     3.96232
_cell_length_b     3.96232
_cell_length_c     9.70303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.33766
_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 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.86700 1.00000
  Pa2 Pa 0.50000 0.00000 0.13300 1.00000
  Ge1 Ge 0.50000 0.00000 0.72848 1.00000
  Ge2 Ge 0.00000 0.50000 0.27152 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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