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Pr(NpH4)2

Alexandria ALEX

Alex-ID: agm006404231 · Space group: Immm (#71)

Basic Information

Formula
Pr(NpH4)2
Alex-ID
agm006404231
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
111.31
ų
Cell a
6.5307
Å
Cell b
6.5307
Å
Cell c
6.5307
Å
α angle
146.24
°
β angle
133.51
°
γ angle
58.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NpH4)2
Pr
1.00 · 9.1%
Np
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.4170
eV/atom
Corrected total energy
-61.1702
eV
Raw total energy
-61.1702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.6667
Total magnetisation
8.2859
μB

Additional Information

Prototype ID

AB2C8_2547_spg12

Decomposition

Pr4H9 NpH3 Np

Computed at

2024-02-29 20:18:14.573805

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: agm006404231).

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 agm006404231
data_agm006404231
_cell_length_a     6.53067
_cell_length_b     6.53067
_cell_length_c     6.53067
_cell_angle_alpha  146.23778
_cell_angle_beta   133.51029
_cell_angle_gamma  58.67875
_cell_volume       111.30586
_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 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.82274 0.82274 0.00000 1.00000
  Np2 Np 0.17726 0.17726 0.00000 1.00000
  H1 H 0.06848 0.33756 0.73092 1.00000
  H2 H 0.39336 0.66244 0.73092 1.00000
  H3 H 0.32750 0.82750 0.50000 1.00000
  H4 H 0.78421 0.00000 0.78421 1.00000
  H5 H 0.67250 0.17250 0.50000 1.00000
  H6 H 0.60664 0.33756 0.26908 1.00000
  H7 H 0.93152 0.66244 0.26908 1.00000
  H8 H 0.21579 0.00000 0.21579 1.00000
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