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PuHfAs2N

Alexandria ALEX

Alex-ID: agm004992002 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuHfAs2N
Alex-ID
agm004992002
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
191.48
ų
Cell a
3.7909
Å
Cell b
3.7909
Å
Cell c
13.3237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHfAs2N
Pu
2.00 · 20.0%
Hf
2.00 · 20.0%
As
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
-0.9492
eV/atom
Corrected total energy
-92.5660
eV
Raw total energy
-92.5660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9219
Total magnetisation
-6.6133
μB

Additional Information

Prototype ID

ABCD2_1681_spg129

Decomposition

PuAs2 HfN

Computed at

2022-07-04 18:10:54.156976

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: agm004992002).

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 agm004992002
data_agm004992002
_cell_length_a     3.79093
_cell_length_b     3.79093
_cell_length_c     13.32374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.47743
_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 0.58712 1.00000
  Pu2 Pu 0.00000 0.50000 0.41288 1.00000
  Hf1 Hf 0.50000 0.00000 0.09445 1.00000
  Hf2 Hf 0.00000 0.50000 0.90555 1.00000
  As1 As 0.00000 0.50000 0.70370 1.00000
  As2 As 0.00000 0.50000 0.11580 1.00000
  As3 As 0.50000 0.00000 0.88420 1.00000
  As4 As 0.50000 0.00000 0.29630 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
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