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PuPa2As3

Alexandria ALEX

Alex-ID: agm032986644 · Space group: Immm (#71)

Basic Information

Formula
PuPa2As3
Alex-ID
agm032986644
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.98
ų
Cell a
7.1154
Å
Cell b
7.1154
Å
Cell c
7.1154
Å
α angle
146.46
°
β angle
131.82
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPa2As3
Pu
1.00 · 16.7%
Pa
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.0604
eV/atom
Corrected total energy
-53.6403
eV
Raw total energy
-53.6403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.2540
Total magnetisation
5.1563
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

PuPaAs2 PuPa5As6

Computed at

2024-12-02 20:16:54

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: agm032986644).

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 agm032986644
data_agm032986644
_cell_length_a     7.11544
_cell_length_b     7.11544
_cell_length_c     7.11544
_cell_angle_alpha  146.45881
_cell_angle_beta   131.82476
_cell_angle_gamma  59.97728
_cell_volume       146.97882
_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 0.00000 1.00000
  Pa1 Pa 0.33404 0.33404 0.00000 1.00000
  Pa2 Pa 0.66596 0.66596 0.00000 1.00000
  As1 As 0.83196 0.33196 0.50000 1.00000
  As2 As 0.16804 0.66804 0.50000 1.00000
  As3 As 0.50000 0.00000 0.50000 1.00000
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