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Pu2PaAs3

Alexandria ALEX

Alex-ID: agm021193876 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pu2PaAs3
Alex-ID
agm021193876
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
597.67
ų
Cell a
5.8409
Å
Cell b
8.2637
Å
Cell c
12.3824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PaAs3
Pu
8.00 · 33.3%
Pa
4.00 · 16.7%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.0500
eV/atom
Corrected total energy
-233.6449
eV
Raw total energy
-233.6449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
85.4728
Total magnetisation
44.3316
μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

PuPaAs2 Pu3PaAs4

Computed at

2025-02-04 08:27:40

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: agm021193876).

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 agm021193876
data_agm021193876
_cell_length_a     5.84089
_cell_length_b     8.26372
_cell_length_c     12.38237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       597.66567
_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 0.25000 0.37461 0.24836 1.00000
  Pu2 Pu 0.25000 0.87461 0.25164 1.00000
  Pu3 Pu 0.25000 0.37535 0.91693 1.00000
  Pu4 Pu 0.25000 0.87535 0.58307 1.00000
  Pu5 Pu 0.75000 0.12465 0.41693 1.00000
  Pu6 Pu 0.75000 0.62465 0.08307 1.00000
  Pu7 Pu 0.75000 0.12539 0.74836 1.00000
  Pu8 Pu 0.75000 0.62539 0.75164 1.00000
  Pa1 Pa 0.25000 0.37428 0.58416 1.00000
  Pa2 Pa 0.25000 0.87428 0.91584 1.00000
  Pa3 Pa 0.75000 0.12572 0.08416 1.00000
  Pa4 Pa 0.75000 0.62572 0.41584 1.00000
  As1 As 0.25000 0.12195 0.08226 1.00000
  As2 As 0.25000 0.62195 0.41774 1.00000
  As3 As 0.25000 0.12875 0.41854 1.00000
  As4 As 0.25000 0.62875 0.08146 1.00000
  As5 As 0.25000 0.12452 0.74998 1.00000
  As6 As 0.25000 0.62452 0.75002 1.00000
  As7 As 0.75000 0.37548 0.24998 1.00000
  As8 As 0.75000 0.87548 0.25002 1.00000
  As9 As 0.75000 0.37125 0.91854 1.00000
  As10 As 0.75000 0.87125 0.58146 1.00000
  As11 As 0.75000 0.37805 0.58226 1.00000
  As12 As 0.75000 0.87805 0.91774 1.00000
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