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Hf3Np4

Alexandria ALEX

Alex-ID: agm009799698 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Np4
Alex-ID
agm009799698
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.28
ų
Cell a
3.3576
Å
Cell b
3.3576
Å
Cell c
14.0600
Å
α angle
83.13
°
β angle
83.13
°
γ angle
74.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Np4
Hf
3.00 · 42.9%
Np
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
0.1582
eV/atom
Corrected total energy
-80.5161
eV
Raw total energy
-80.5161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
13.6908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_259_spg166

Decomposition

Np Hf

Computed at

2024-03-26 00:36:51.435694

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: agm009799698).

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 agm009799698
data_agm009799698
_cell_length_a     3.35761
_cell_length_b     3.35761
_cell_length_c     14.06000
_cell_angle_alpha  83.12985
_cell_angle_beta   83.12985
_cell_angle_gamma  74.89398
_cell_volume       151.28206
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.67891 0.67891 0.57854 1.00000
  Hf3 Hf 0.32109 0.32109 0.42146 1.00000
  Np1 Np 0.47877 0.47877 0.16701 1.00000
  Np2 Np 0.52123 0.52123 0.83299 1.00000
  Np3 Np 0.82747 0.82747 0.25458 1.00000
  Np4 Np 0.17253 0.17253 0.74542 1.00000
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