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Pu3Pa3Ge4

Alexandria ALEX

Alex-ID: agm005684165 · Space group: Amm2 (#38)

Basic Information

Formula
Pu3Pa3Ge4
Alex-ID
agm005684165
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
232.69
ų
Cell a
4.0456
Å
Cell b
7.5846
Å
Cell c
7.5846
Å
α angle
88.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Pa3Ge4
Pu
3.00 · 30.0%
Pa
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.3808
eV/atom
Corrected total energy
-93.7688
eV
Raw total energy
-93.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
27.3957
Total magnetisation
-18.3240
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Pa7Ge Pu5Ge3 Pa5Ge4

Computed at

2023-06-29 10:32:51.832237

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: agm005684165).

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 agm005684165
data_agm005684165
_cell_length_a     4.04560
_cell_length_b     7.58459
_cell_length_c     7.58459
_cell_angle_alpha  88.93493
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.68713
_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 0.50000 0.82598 0.17402 1.00000
  Pu2 Pu 0.50000 0.32069 0.32779 1.00000
  Pu3 Pu 0.50000 0.67221 0.67931 1.00000
  Pa1 Pa 0.00000 0.50535 0.00325 1.00000
  Pa2 Pa 0.00000 0.99675 0.49465 1.00000
  Pa3 Pa 0.50000 0.17640 0.82360 1.00000
  Ge1 Ge 0.00000 0.62191 0.37809 1.00000
  Ge2 Ge 0.00000 0.37246 0.62754 1.00000
  Ge3 Ge 0.00000 0.88057 0.87231 1.00000
  Ge4 Ge 0.00000 0.12769 0.11943 1.00000
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