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HfU5N6

Alexandria ALEX

Alex-ID: agm006129397 · Space group: C2/m (#12)

Basic Information

Formula
HfU5N6
Alex-ID
agm006129397
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.97
ų
Cell a
5.8879
Å
Cell b
5.8986
Å
Cell c
5.8909
Å
α angle
59.96
°
β angle
80.39
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfU5N6
U
5.00 · 41.7%
Hf
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.5835
eV/atom
Corrected total energy
-133.1114
eV
Raw total energy
-133.1114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.4679
Total magnetisation
6.2666
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

HfU7N8 Hf3U5N8

Computed at

2023-09-02 18:55:00.658497

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: agm006129397).

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 agm006129397
data_agm006129397
_cell_length_a     5.88787
_cell_length_b     5.89862
_cell_length_c     5.89092
_cell_angle_alpha  59.95674
_cell_angle_beta   80.38862
_cell_angle_gamma  70.51904
_cell_volume       166.96697
_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
  U1 U 0.50000 0.16736 0.66528 1.00000
  U2 U 0.00000 0.33402 0.33195 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 1.00000 0.66598 0.66805 1.00000
  U5 U 0.50000 0.83264 0.33472 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  N1 N 0.76230 0.07861 0.32054 1.00000
  N2 N 0.23770 0.60085 0.32054 1.00000
  N3 N 0.24130 0.23860 0.00000 1.00000
  N4 N 0.75870 0.76140 1.00000 1.00000
  N5 N 0.76230 0.39915 0.67946 1.00000
  N6 N 0.23770 0.92139 0.67946 1.00000
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