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HEAS Data Platform · Materials Science Database

Pu4AsP3

Alexandria ALEX

Alex-ID: agm018042239 · Space group: Pmmm (#47)

Basic Information

Formula
Pu4AsP3
Alex-ID
agm018042239
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
186.00
ų
Cell a
4.0336
Å
Cell b
5.7093
Å
Cell c
8.0768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4AsP3
Pu
4.00 · 50.0%
As
1.00 · 12.5%
P
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.1086
eV/atom
Corrected total energy
-87.0759
eV
Raw total energy
-87.0759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
35.4016
Total magnetisation
-19.8654
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

PuAs PuP

Computed at

2024-10-25 22:58:01.215798

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: agm018042239).

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 agm018042239
data_agm018042239
_cell_length_a     4.03360
_cell_length_b     5.70931
_cell_length_c     8.07680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.00114
_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 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.24231 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pu4 Pu 0.50000 0.00000 0.75769 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.75039 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.50000 0.24961 1.00000
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