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PuThZr2N4

Alexandria ALEX

Alex-ID: agm018930705 · Space group: Imma (#74)

Basic Information

Formula
PuThZr2N4
Alex-ID
agm018930705
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
225.65
ų
Cell a
6.8332
Å
Cell b
6.8332
Å
Cell c
6.8332
Å
α angle
119.73
°
β angle
120.24
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThZr2N4
Pu
2.00 · 12.5%
Th
2.00 · 12.5%
Zr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.7331
eV/atom
Corrected total energy
-169.0502
eV
Raw total energy
-169.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.6485
Total magnetisation
9.5259
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

PuZr2N3 ThN

Computed at

2024-06-27 10:00:59.473939

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: agm018930705).

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 agm018930705
data_agm018930705
_cell_length_a     6.83323
_cell_length_b     6.83323
_cell_length_c     6.83323
_cell_angle_alpha  119.73346
_cell_angle_beta   120.24433
_cell_angle_gamma  90.01980
_cell_volume       225.64514
_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 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Zr4 Zr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.25734 0.27646 0.51912 1.00000
  N2 N 0.25734 0.73821 0.98088 1.00000
  N3 N 0.74266 0.26179 0.01912 1.00000
  N4 N 0.74266 0.72354 0.48088 1.00000
  N5 N 0.25177 0.74100 0.51076 1.00000
  N6 N 0.73024 0.74100 0.98924 1.00000
  N7 N 0.26976 0.25900 0.01076 1.00000
  N8 N 0.74823 0.25900 0.48924 1.00000
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