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PrPuIN2

Alexandria ALEX

Alex-ID: agm005010567 · Space group: P2_1/m (#11)

Basic Information

Formula
PrPuIN2
Alex-ID
agm005010567
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.56
ų
Cell a
4.1858
Å
Cell b
7.4687
Å
Cell c
8.0214
Å
α angle
106.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPuIN2
Pr
2.00 · 20.0%
Pu
2.00 · 20.0%
I
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4734
eV/atom
Corrected total energy
-87.8761
eV
Raw total energy
-87.8761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
12.7728
Total magnetisation
-8.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

PrPuIN2

Computed at

2022-07-04 17:38:34.005520

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: agm005010567).

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 agm005010567
data_agm005010567
_cell_length_a     4.18580
_cell_length_b     7.46870
_cell_length_c     8.02141
_cell_angle_alpha  106.40710
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.55783
_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 0.25000 0.65647 0.91858 1.00000
  Pr2 Pr 0.75000 0.34353 0.08142 1.00000
  Pu1 Pu 0.25000 0.63670 0.41157 1.00000
  Pu2 Pu 0.75000 0.36330 0.58843 1.00000
  I1 I 0.25000 0.03690 0.75581 1.00000
  I2 I 0.75000 0.96310 0.24419 1.00000
  N1 N 0.75000 0.52818 0.39905 1.00000
  N2 N 0.25000 0.47182 0.60095 1.00000
  N3 N 0.75000 0.50219 0.85922 1.00000
  N4 N 0.25000 0.49781 0.14078 1.00000
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