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PmDyPuZrN4

Alexandria ALEX

Alex-ID: agm078568151 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PmDyPuZrN4
Alex-ID
agm078568151
Elements
5
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
115.47
ų
Cell a
5.9617
Å
Cell b
3.4365
Å
Cell c
5.9700
Å
α angle
90.00
°
β angle
109.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDyPuZrN4
Pm
1.00 · 12.5%
Dy
1.00 · 12.5%
Pu
1.00 · 12.5%
Zr
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.7329
eV/atom
Corrected total energy
-77.9076
eV
Raw total energy
-77.9076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
6.6399
Total magnetisation
4.7521
μB

Additional Information

Prototype ID

ABCDE4_70_spg10

Decomposition

PmDy2ZrN4 PuZrN2 PmPuN2

Computed at

2025-01-09 19:02:53

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: agm078568151).

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 agm078568151
data_agm078568151
_cell_length_a     5.96170
_cell_length_b     3.43653
_cell_length_c     5.97001
_cell_angle_alpha  90.00000
_cell_angle_beta   109.24720
_cell_angle_gamma  90.00000
_cell_volume       115.47459
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.22764 0.00000 0.23116 1.00000
  N2 N 0.77236 0.00000 0.76884 1.00000
  N3 N 0.76669 0.50000 0.24316 1.00000
  N4 N 0.23331 0.50000 0.75684 1.00000
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