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Ho2PuZrN4

Alexandria ALEX

Alex-ID: agm014653537 · Space group: Imma (#74)

Basic Information

Formula
Ho2PuZrN4
Alex-ID
agm014653537
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
222.16
ų
Cell a
6.7959
Å
Cell b
6.7959
Å
Cell c
6.7959
Å
α angle
119.68
°
β angle
120.18
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PuZrN4
Ho
4.00 · 25.0%
Pu
2.00 · 12.5%
Zr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-1.8068
eV/atom
Corrected total energy
-156.6026
eV
Raw total energy
-156.6025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
13.3478
Total magnetisation
9.2919
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ho5ZrN6 PuZrN2 PuN

Computed at

2024-06-27 10:05:20.210827

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: agm014653537).

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 agm014653537
data_agm014653537
_cell_length_a     6.79587
_cell_length_b     6.79587
_cell_length_c     6.79587
_cell_angle_alpha  119.68000
_cell_angle_beta   120.17903
_cell_angle_gamma  90.12267
_cell_volume       222.16309
_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 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  N1 N 0.76028 0.25659 0.50369 1.00000
  N2 N 0.25290 0.25659 0.99631 1.00000
  N3 N 0.74710 0.74341 0.00369 1.00000
  N4 N 0.23972 0.74341 0.49631 1.00000
  N5 N 0.24865 0.25997 0.51132 1.00000
  N6 N 0.24865 0.73733 0.98868 1.00000
  N7 N 0.75135 0.26267 0.01132 1.00000
  N8 N 0.75135 0.74003 0.48868 1.00000
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