Navigation

HEAS Data Platform · Materials Science Database

Pu5(AsP)2

Alexandria ALEX

Alex-ID: agm005567486 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Pu5(AsP)2
Alex-ID
agm005567486
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
417.50
ų
Cell a
7.5918
Å
Cell b
7.5317
Å
Cell c
8.2156
Å
α angle
117.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(AsP)2
Pu
10.00 · 55.6%
As
4.00 · 22.2%
P
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.8989
eV/atom
Corrected total energy
-199.7372
eV
Raw total energy
-199.7372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
78.4323
Total magnetisation
33.4561
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Pu4P3 Pu4As3 PuP

Computed at

2023-06-03 06:01:16.508307

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: agm005567486).

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 agm005567486
data_agm005567486
_cell_length_a     7.59176
_cell_length_b     7.53173
_cell_length_c     8.21558
_cell_angle_alpha  117.28267
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.50099
_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
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.84442 0.78906 0.26520 1.00000
  Pu4 Pu 0.15558 0.47614 0.26520 1.00000
  Pu5 Pu 0.34442 0.97614 0.26520 1.00000
  Pu6 Pu 0.65558 0.28906 0.26520 1.00000
  Pu7 Pu 0.15558 0.21094 0.73480 1.00000
  Pu8 Pu 0.84442 0.52386 0.73480 1.00000
  Pu9 Pu 0.65558 0.02386 0.73480 1.00000
  Pu10 Pu 0.34442 0.71094 0.73480 1.00000
  As1 As 0.00000 0.20032 0.40064 1.00000
  As2 As 0.50000 0.70032 0.40064 1.00000
  As3 As 0.00000 0.79968 0.59936 1.00000
  As4 As 0.50000 0.29968 0.59936 1.00000
  P1 P 0.64793 0.85278 0.00000 1.00000
  P2 P 0.35207 0.14722 1.00000 1.00000
  P3 P 0.14793 0.64722 1.00000 1.00000
  P4 P 0.85207 0.35278 0.00000 1.00000
Get direct link