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Ho2Pu3N4

Alexandria ALEX

Alex-ID: agm005690922 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Pu3N4
Alex-ID
agm005690922
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.72
ų
Cell a
3.4933
Å
Cell b
6.0925
Å
Cell c
7.7314
Å
α angle
75.90
°
β angle
76.94
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Pu3N4
Ho
2.00 · 22.2%
Pu
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-1.3793
eV/atom
Corrected total energy
-96.3763
eV
Raw total energy
-96.3763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
17.5984
Total magnetisation
15.7070
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Ho4PuN5 PuN Pu

Computed at

2023-06-27 19:33:35.239656

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: agm005690922).

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 agm005690922
data_agm005690922
_cell_length_a     3.49333
_cell_length_b     6.09246
_cell_length_c     7.73145
_cell_angle_alpha  75.90121
_cell_angle_beta   76.94317
_cell_angle_gamma  73.33990
_cell_volume       150.71977
_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 0.60721 0.17578 0.60980 1.00000
  Ho2 Ho 0.39279 0.82422 0.39020 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.20107 0.40202 0.19584 1.00000
  Pu3 Pu 0.79893 0.59798 0.80416 1.00000
  N1 N 0.79861 0.09813 0.30465 1.00000
  N2 N 0.20139 0.90187 0.69535 1.00000
  N3 N 0.39627 0.30037 0.90709 1.00000
  N4 N 0.60373 0.69963 0.09291 1.00000
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