Navigation

HEAS Data Platform · Materials Science Database

Pr2PuAsN5

Alexandria ALEX

Alex-ID: agm005161663 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr2PuAsN5
Alex-ID
agm005161663
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
267.27
ų
Cell a
3.5545
Å
Cell b
7.3756
Å
Cell c
10.5043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PuAsN5
Pr
4.00 · 22.2%
Pu
2.00 · 11.1%
As
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
-0.9425
eV/atom
Corrected total energy
-153.5885
eV
Raw total energy
-153.5885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
12.0532
Total magnetisation
6.2937
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Pr2PuN4 AsN

Computed at

2023-01-16 15:47:22.084267

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: agm005161663).

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 agm005161663
data_agm005161663
_cell_length_a     3.55446
_cell_length_b     7.37556
_cell_length_c     10.50428
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.94332
_cell_volume       267.26699
_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
  Pr1 Pr 0.86512 0.73024 0.82344 1.00000
  Pr2 Pr 0.11099 0.22197 0.68256 1.00000
  Pr3 Pr 0.13488 0.26976 0.32344 1.00000
  Pr4 Pr 0.88901 0.77803 0.18256 1.00000
  Pu1 Pu 0.79887 0.59773 0.52657 1.00000
  Pu2 Pu 0.20113 0.40227 0.02657 1.00000
  As1 As 0.54400 0.08801 0.93877 1.00000
  As2 As 0.45600 0.91199 0.43877 1.00000
  N1 N 0.34449 0.68898 0.00840 1.00000
  N2 N 0.67496 0.34992 0.88169 1.00000
  N3 N 0.49112 0.98225 0.78168 1.00000
  N4 N 0.28826 0.57652 0.66021 1.00000
  N5 N 0.96469 0.92938 0.52067 1.00000
  N6 N 0.65551 0.31102 0.50840 1.00000
  N7 N 0.32504 0.65008 0.38169 1.00000
  N8 N 0.50888 0.01775 0.28168 1.00000
  N9 N 0.71174 0.42348 0.16021 1.00000
  N10 N 0.03531 0.07062 0.02067 1.00000
Get direct link