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Hf4NpU3N8

Alexandria ALEX

Alex-ID: agm050263308 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf4NpU3N8
Alex-ID
agm050263308
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.95
ų
Cell a
6.7582
Å
Cell b
6.7582
Å
Cell c
6.7582
Å
α angle
57.74
°
β angle
57.74
°
γ angle
57.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4NpU3N8
Hf
4.00 · 25.0%
Np
1.00 · 6.3%
U
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.7487
eV/atom
Corrected total energy
-178.2183
eV
Raw total energy
-178.2183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4729
Total magnetisation
6.9269
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Hf3NpU2N6 HfUN2

Computed at

2025-01-26 13:27:23

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: agm050263308).

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 agm050263308
data_agm050263308
_cell_length_a     6.75821
_cell_length_b     6.75821
_cell_length_c     6.75821
_cell_angle_alpha  57.74268
_cell_angle_beta   57.74268
_cell_angle_gamma  57.74268
_cell_volume       206.94595
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  N1 N 0.73997 0.24384 0.73997 1.00000
  N2 N 0.24384 0.73997 0.73997 1.00000
  N3 N 0.75877 0.75877 0.75877 1.00000
  N4 N 0.73997 0.73997 0.24384 1.00000
  N5 N 0.26003 0.26003 0.75616 1.00000
  N6 N 0.24123 0.24123 0.24123 1.00000
  N7 N 0.75616 0.26003 0.26003 1.00000
  N8 N 0.26003 0.75616 0.26003 1.00000
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