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Pr2PuP3

Alexandria ALEX

Alex-ID: agm005657912 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2PuP3
Alex-ID
agm005657912
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.38
ų
Cell a
4.1419
Å
Cell b
4.1419
Å
Cell c
9.2422
Å
α angle
102.95
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PuP3
Pr
2.00 · 33.3%
Pu
1.00 · 16.7%
P
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-1.3618
eV/atom
Corrected total energy
-48.3002
eV
Raw total energy
-48.3002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.9410
Total magnetisation
-4.9057
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PuP PrP

Computed at

2023-08-24 08:19:26.406959

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: agm005657912).

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 agm005657912
data_agm005657912
_cell_length_a     4.14185
_cell_length_b     4.14186
_cell_length_c     9.24225
_cell_angle_alpha  102.94873
_cell_angle_beta   102.94890
_cell_angle_gamma  89.99799
_cell_volume       150.37910
_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
  Pr1 Pr 0.10137 0.10268 0.20815 1.00000
  Pr2 Pr 0.76719 0.76850 0.53977 1.00000
  Pu1 Pu 0.43414 0.43584 0.87395 1.00000
  P1 P 0.93409 0.93591 0.87396 1.00000
  P2 P 0.27211 0.27343 0.54962 1.00000
  P3 P 0.59645 0.59776 0.19830 1.00000
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