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Hf6IrN2

Alexandria ALEX

Alex-ID: agm003496641 · Space group: C2/m (#12)

Basic Information

Formula
Hf6IrN2
Alex-ID
agm003496641
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.43
ų
Cell a
4.3781
Å
Cell b
5.8502
Å
Cell c
7.3468
Å
α angle
70.74
°
β angle
72.66
°
γ angle
68.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6IrN2
Hf
6.00 · 66.7%
Ir
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2866
eV/atom
Formation energy
-0.9017
eV/atom
Corrected total energy
-92.6021
eV
Raw total energy
-92.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_992_spg12

Decomposition

Hf3N Hf3IrN

Computed at

2022-03-10 08:16:06.118512

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: agm003496641).

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 agm003496641
data_agm003496641
_cell_length_a     4.37811
_cell_length_b     5.85023
_cell_length_c     7.34678
_cell_angle_alpha  70.73624
_cell_angle_beta   72.66484
_cell_angle_gamma  68.02624
_cell_volume       161.42624
_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 0.69654 0.69726 0.90967 1.00000
  Hf2 Hf 0.30346 0.30274 0.09033 1.00000
  Hf3 Hf 0.97581 0.85371 0.19468 1.00000
  Hf4 Hf 0.33645 0.76393 0.56318 1.00000
  Hf5 Hf 0.02419 0.14629 0.80532 1.00000
  Hf6 Hf 0.66355 0.23607 0.43682 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  N1 N 0.18569 0.71438 0.91424 1.00000
  N2 N 0.81431 0.28562 0.08576 1.00000
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