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Pu2PaP3

Alexandria ALEX

Alex-ID: agm020604759 · Space group: C2/m (#12)

Basic Information

Formula
Pu2PaP3
Alex-ID
agm020604759
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.21
ų
Cell a
6.9249
Å
Cell b
6.9249
Å
Cell c
6.9021
Å
α angle
80.38
°
β angle
80.38
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PaP3
Pu
4.00 · 33.3%
Pa
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.2265
eV/atom
Corrected total energy
-123.5020
eV
Raw total energy
-123.5020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
32.2349
Total magnetisation
21.5693
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Pu3PaP4 PuPaP2

Computed at

2024-11-02 20:06:31.062940

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: agm020604759).

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 agm020604759
data_agm020604759
_cell_length_a     6.92491
_cell_length_b     6.92491
_cell_length_c     6.90208
_cell_angle_alpha  80.37842
_cell_angle_beta   80.37842
_cell_angle_gamma  119.98241
_cell_volume       270.20926
_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 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.16594 0.83406 0.50000 1.00000
  Pu4 Pu 0.83406 0.16594 0.50000 1.00000
  Pa1 Pa 0.33319 0.66681 0.00000 1.00000
  Pa2 Pa 0.66681 0.33319 0.00000 1.00000
  P1 P 0.25286 0.25286 0.24769 1.00000
  P2 P 0.74714 0.74714 0.75231 1.00000
  P3 P 0.91713 0.58197 0.24813 1.00000
  P4 P 0.58197 0.91713 0.24813 1.00000
  P5 P 0.41803 0.08287 0.75187 1.00000
  P6 P 0.08287 0.41803 0.75187 1.00000
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