Navigation

HEAS Data Platform · Materials Science Database

Pr2Hf2Np5

Alexandria ALEX

Alex-ID: agm010036388 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Hf2Np5
Alex-ID
agm010036388
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.65
ų
Cell a
5.1687
Å
Cell b
6.0384
Å
Cell c
7.2362
Å
α angle
71.50
°
β angle
85.57
°
γ angle
79.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Hf2Np5
Pr
2.00 · 22.2%
Hf
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3917
eV/atom
Formation energy
0.3917
eV/atom
Corrected total energy
-90.6533
eV
Raw total energy
-90.6532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1345_spg2

Decomposition

Pr Hf Np

Computed at

2024-03-31 20:42:03

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: agm010036388).

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 agm010036388
data_agm010036388
_cell_length_a     5.16871
_cell_length_b     6.03838
_cell_length_c     7.23615
_cell_angle_alpha  71.50106
_cell_angle_beta   85.57325
_cell_angle_gamma  79.66996
_cell_volume       210.65427
_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 0.67085 0.17695 0.60777 1.00000
  Pr2 Pr 0.32915 0.82305 0.39223 1.00000
  Hf1 Hf 0.85757 0.60999 0.68826 1.00000
  Hf2 Hf 0.14243 0.39001 0.31174 1.00000
  Np1 Np 0.30382 0.29995 0.91718 1.00000
  Np2 Np 0.69618 0.70005 0.08282 1.00000
  Np3 Np 0.67762 0.27714 0.11967 1.00000
  Np4 Np 0.32238 0.72286 0.88033 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
Get direct link