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HEAS Data Platform · Materials Science Database

Pu4Ni3As8

Alexandria ALEX

Alex-ID: agm005707803 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pu4Ni3As8
Alex-ID
agm005707803
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
290.43
ų
Cell a
3.9822
Å
Cell b
3.9822
Å
Cell c
18.3144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ni3As8
Pu
4.00 · 26.7%
Ni
3.00 · 20.0%
As
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.6850
eV/atom
Corrected total energy
-122.1506
eV
Raw total energy
-122.1506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
39.8111
Total magnetisation
-0.8992
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

PuNiAs2 PuAs2

Computed at

2023-07-01 13:51:30.307807

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: agm005707803).

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 agm005707803
data_agm005707803
_cell_length_a     3.98220
_cell_length_b     3.98220
_cell_length_c     18.31442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.42791
_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 0.00000 0.36785 1.00000
  Pu2 Pu 0.50000 0.00000 0.88291 1.00000
  Pu3 Pu 0.00000 0.50000 0.11709 1.00000
  Pu4 Pu 0.00000 0.50000 0.63215 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.00000 0.06817 1.00000
  As2 As 0.50000 0.00000 0.57439 1.00000
  As3 As 0.00000 0.50000 0.42561 1.00000
  As4 As 0.00000 0.50000 0.93183 1.00000
  As5 As 0.50000 0.50000 0.24299 1.00000
  As6 As 0.50000 0.50000 0.75701 1.00000
  As7 As 0.00000 0.00000 0.24297 1.00000
  As8 As 0.00000 0.00000 0.75703 1.00000
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