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Hf5Np4

Alexandria ALEX

Alex-ID: agm009694375 · Space group: C2/m (#12)

Basic Information

Formula
Hf5Np4
Alex-ID
agm009694375
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.53
ų
Cell a
7.6579
Å
Cell b
7.6579
Å
Cell c
7.8180
Å
α angle
84.73
°
β angle
84.73
°
γ angle
25.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Np4
Hf
5.00 · 55.6%
Np
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
0.2101
eV/atom
Corrected total energy
-99.6390
eV
Raw total energy
-99.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
19.5670
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

A4B5_447_spg2

Decomposition

Np Hf

Computed at

2024-03-26 00:36:29.069822

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: agm009694375).

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 agm009694375
data_agm009694375
_cell_length_a     7.65787
_cell_length_b     7.65787
_cell_length_c     7.81796
_cell_angle_alpha  84.73375
_cell_angle_beta   84.73375
_cell_angle_gamma  25.64296
_cell_volume       197.52634
_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
  Hf1 Hf 0.67068 0.67068 0.95150 1.00000
  Hf2 Hf 0.32932 0.32932 0.04850 1.00000
  Hf3 Hf 0.82580 0.82580 0.37426 1.00000
  Hf4 Hf 0.17420 0.17420 0.62574 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.86135 0.86135 0.70778 1.00000
  Np2 Np 0.13865 0.13865 0.29222 1.00000
  Np3 Np 0.47416 0.47416 0.66350 1.00000
  Np4 Np 0.52584 0.52584 0.33650 1.00000
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