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Pr3Np8

Alexandria ALEX

Alex-ID: agm009907348 · Space group: P1 (#1)

Basic Information

Formula
Pr3Np8
Alex-ID
agm009907348
Elements
2
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.82
ų
Cell a
3.5001
Å
Cell b
9.6423
Å
Cell c
8.4979
Å
α angle
97.68
°
β angle
96.66
°
γ angle
110.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Np8
Pr
3.00 · 27.3%
Np
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2810
eV/atom
Formation energy
0.2810
eV/atom
Corrected total energy
-114.7864
eV
Raw total energy
-114.7864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_244_spg2

Decomposition

Np Pr

Computed at

2024-04-01 06:04:21

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: agm009907348).

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 agm009907348
data_agm009907348
_cell_length_a     3.50007
_cell_length_b     9.64226
_cell_length_c     8.49791
_cell_angle_alpha  97.67697
_cell_angle_beta   96.66249
_cell_angle_gamma  110.64409
_cell_volume       261.82480
_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 0.50128 0.32690 0.91030 1.00000
  Pr2 Pr 0.47272 0.67251 0.08452 1.00000
  Pr3 Pr 0.39840 0.99809 0.00653 1.00000
  Np1 Np 0.69594 0.22920 0.51101 1.00000
  Np2 Np 0.93081 0.67034 0.71907 1.00000
  Np3 Np 0.98703 0.32938 0.27783 1.00000
  Np4 Np 0.20842 0.77239 0.48605 1.00000
  Np5 Np 0.80602 0.00960 0.62544 1.00000
  Np6 Np 0.08384 0.99296 0.38282 1.00000
  Np7 Np 0.68833 0.51920 0.33981 1.00000
  Np8 Np 0.22861 0.47957 0.65891 1.00000
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