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HoPu3(PaN2)4

Alexandria ALEX

Alex-ID: agm084014530 · Space group: C2/m (#12)

Basic Information

Formula
HoPu3(PaN2)4
Alex-ID
agm084014530
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.53
ų
Cell a
6.9697
Å
Cell b
6.9697
Å
Cell c
6.0706
Å
α angle
73.16
°
β angle
106.84
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu3(PaN2)4
Ho
1.00 · 6.3%
Pu
3.00 · 18.8%
Pa
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.7067
eV/atom
Corrected total energy
-176.4963
eV
Raw total energy
-176.4963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
16.1461
Total magnetisation
15.2431
μB

Additional Information

Prototype ID

AB3C4D8_84_spg12

Decomposition

Pu3Pa5N8 PuPaN2 Ho5PaN6

Computed at

2025-03-01 09:28:40

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: agm084014530).

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 agm084014530
data_agm084014530
_cell_length_a     6.96973
_cell_length_b     6.96973
_cell_length_c     6.07064
_cell_angle_alpha  73.16441
_cell_angle_beta   106.83559
_cell_angle_gamma  119.62250
_cell_volume       241.53275
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.75009 0.75009 0.50000 1.00000
  Pu2 Pu 0.24991 0.24991 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.24989 0.75011 0.49911 1.00000
  Pa2 Pa 0.75011 0.24989 0.50089 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  N1 N 0.12392 0.38495 0.74880 1.00000
  N2 N 0.87608 0.61505 0.25120 1.00000
  N3 N 0.38495 0.12392 0.25120 1.00000
  N4 N 0.61505 0.87608 0.74880 1.00000
  N5 N 0.36953 0.63047 0.24144 1.00000
  N6 N 0.63047 0.36953 0.75856 1.00000
  N7 N 0.86917 0.13083 0.24632 1.00000
  N8 N 0.13083 0.86917 0.75368 1.00000
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