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PuHf2(NpAs2)3

Alexandria ALEX

Alex-ID: agm034947063 · Space group: C2/m (#12)

Basic Information

Formula
PuHf2(NpAs2)3
Alex-ID
agm034947063
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.79
ų
Cell a
8.9609
Å
Cell b
8.9609
Å
Cell c
8.0664
Å
α angle
76.81
°
β angle
103.19
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHf2(NpAs2)3
Pu
1.00 · 8.3%
Hf
2.00 · 16.7%
Np
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.8501
eV/atom
Corrected total energy
-111.1589
eV
Raw total energy
-111.1589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
36.8494
Total magnetisation
-9.1042
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

HfNp2As3 PuHfAs2 NpAs

Computed at

2025-02-26 18:27:16

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: agm034947063).

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 agm034947063
data_agm034947063
_cell_length_a     8.96085
_cell_length_b     8.96085
_cell_length_c     8.06639
_cell_angle_alpha  76.81315
_cell_angle_beta   103.18685
_cell_angle_gamma  154.22832
_cell_volume       273.79347
_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 0.50000 0.50000 1.00000
  Hf1 Hf 0.83214 0.16786 0.16448 1.00000
  Hf2 Hf 0.16786 0.83214 0.83552 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.83477 0.16523 0.66899 1.00000
  Np3 Np 0.16523 0.83477 0.33101 1.00000
  As1 As 0.33220 0.66780 0.40379 1.00000
  As2 As 0.67049 0.32951 0.07361 1.00000
  As3 As 0.66780 0.33220 0.59621 1.00000
  As4 As 0.00570 0.99430 0.75280 1.00000
  As5 As 0.99430 0.00570 0.24720 1.00000
  As6 As 0.32951 0.67049 0.92639 1.00000
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