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PuHfSeN2

Alexandria ALEX

Alex-ID: agm005010423 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PuHfSeN2
Alex-ID
agm005010423
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
177.40
ų
Cell a
3.9636
Å
Cell b
6.4429
Å
Cell c
7.4149
Å
α angle
110.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHfSeN2
Pu
2.00 · 20.0%
Hf
2.00 · 20.0%
Se
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-1.5986
eV/atom
Corrected total energy
-103.3481
eV
Raw total energy
-103.3481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.3011
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Pu2SeN2 Hf2SeN2

Computed at

2022-07-04 17:57:18.071614

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: agm005010423).

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 agm005010423
data_agm005010423
_cell_length_a     3.96359
_cell_length_b     6.44291
_cell_length_c     7.41486
_cell_angle_alpha  110.46975
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.39719
_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 0.25000 0.68529 0.93382 1.00000
  Pu2 Pu 0.75000 0.31471 0.06618 1.00000
  Hf1 Hf 0.25000 0.65267 0.42347 1.00000
  Hf2 Hf 0.75000 0.34733 0.57653 1.00000
  Se1 Se 0.25000 0.03442 0.74102 1.00000
  Se2 Se 0.75000 0.96558 0.25898 1.00000
  N1 N 0.75000 0.52074 0.38644 1.00000
  N2 N 0.25000 0.47926 0.61356 1.00000
  N3 N 0.75000 0.52255 0.88130 1.00000
  N4 N 0.25000 0.47745 0.11870 1.00000
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