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Pr(NpSe3)2

Alexandria ALEX

Alex-ID: agm097206573 · Space group: P1 (#1)

Basic Information

Formula
Pr(NpSe3)2
Alex-ID
agm097206573
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
233.59
ų
Cell a
5.5511
Å
Cell b
5.3558
Å
Cell c
8.2659
Å
α angle
87.71
°
β angle
107.86
°
γ angle
88.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NpSe3)2
Pr
1.00 · 11.1%
Np
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2008
eV/atom
Formation energy
-1.0618
eV/atom
Corrected total energy
-61.1651
eV
Raw total energy
-61.1651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.1759
Total magnetisation
6.2170
μB

Additional Information

Prototype ID

AB2C6_53_spg2

Decomposition

NpSe2 Np2Se5 Pr2NpSe5

Computed at

2025-04-07 07:00:53

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: agm097206573).

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 agm097206573
data_agm097206573
_cell_length_a     5.55114
_cell_length_b     5.35581
_cell_length_c     8.26587
_cell_angle_alpha  87.70839
_cell_angle_beta   107.85535
_cell_angle_gamma  88.85103
_cell_volume       233.59233
_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 0.48074 0.44011 0.27204 1.00000
  Np1 Np 0.86068 0.99835 0.98429 1.00000
  Np2 Np 0.21401 0.18437 0.65941 1.00000
  Se1 Se 0.58432 0.48867 0.91296 1.00000
  Se2 Se 0.19122 0.66589 0.50955 1.00000
  Se3 Se 0.00316 0.19355 0.30110 1.00000
  Se4 Se 0.06530 0.49159 0.90917 1.00000
  Se5 Se 0.40844 0.96501 0.08823 1.00000
  Se6 Se 0.69213 0.07246 0.61326 1.00000
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