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PuPa2CrN5

Alexandria ALEX

Alex-ID: agm005147208 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
PuPa2CrN5
Alex-ID
agm005147208
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
235.90
ų
Cell a
6.5362
Å
Cell b
6.5362
Å
Cell c
7.2008
Å
α angle
116.99
°
β angle
116.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPa2CrN5
Pu
2.00 · 11.1%
Pa
4.00 · 22.2%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-1.4562
eV/atom
Corrected total energy
-191.6410
eV
Raw total energy
-191.6410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
21.0983
Total magnetisation
8.3198
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Pa7N12 Cr2N Pu2CrN3 Cr

Computed at

2023-01-16 17:25:59.489522

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: agm005147208).

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 agm005147208
data_agm005147208
_cell_length_a     6.53618
_cell_length_b     6.53618
_cell_length_c     7.20081
_cell_angle_alpha  116.99100
_cell_angle_beta   116.99100
_cell_angle_gamma  90.00000
_cell_volume       235.90300
_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 0.25000 0.25000 0.50000 1.00000
  Pu2 Pu 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.17301 0.32699 0.00000 1.00000
  Pa2 Pa 0.67301 0.17301 0.00000 1.00000
  Pa3 Pa 0.32699 0.82699 1.00000 1.00000
  Pa4 Pa 0.82699 0.67301 0.00000 1.00000
  Cr1 Cr 0.25000 0.75000 0.50000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  N1 N 0.99091 0.49091 0.28070 1.00000
  N2 N 0.71021 0.21021 0.71930 1.00000
  N3 N 0.00909 0.50909 0.71930 1.00000
  N4 N 0.21021 0.00909 0.71930 1.00000
  N5 N 0.50909 0.71021 0.71930 1.00000
  N6 N 0.78979 0.99091 0.28070 1.00000
  N7 N 0.49091 0.28979 0.28070 1.00000
  N8 N 0.28979 0.78979 0.28070 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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