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PuNiAs

Alexandria ALEX

Alex-ID: agm069305433 · Space group: I4_1md (#109)

Alexandria Database API

Basic Information

Formula
PuNiAs
Alex-ID
agm069305433
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
113.45
ų
Cell a
7.6318
Å
Cell b
7.6318
Å
Cell c
7.6318
Å
α angle
149.61
°
β angle
149.61
°
γ angle
43.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNiAs
Pu
2.00 · 33.3%
Ni
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.7344
eV/atom
Corrected total energy
-53.9370
eV
Raw total energy
-53.9370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
24.2365
Total magnetisation
10.2336
μB

Additional Information

Prototype ID

ABC_12729_spg1

Decomposition

PuNiAs

Computed at

2024-11-17 03:24:25.091008

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: agm069305433).

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 agm069305433
data_agm069305433
_cell_length_a     7.63183
_cell_length_b     7.63183
_cell_length_c     7.63183
_cell_angle_alpha  149.61038
_cell_angle_beta   149.61038
_cell_angle_gamma  43.51362
_cell_volume       113.44660
_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 0.66782 0.16782 0.50000 1.00000
  Pu2 Pu 0.91782 0.91782 0.00000 1.00000
  Ni1 Ni 0.33507 0.33507 0.00000 1.00000
  Ni2 Ni 0.08507 0.58507 0.50000 1.00000
  As1 As 0.25113 0.75113 0.50000 1.00000
  As2 As 0.50113 0.50113 0.00000 1.00000
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