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Hf(TaN2)2

Alexandria ALEX

Alex-ID: agm006077611 · Space group: Cmcm (#63)

Basic Information

Formula
Hf(TaN2)2
Alex-ID
agm006077611
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
157.35
ų
Cell a
3.0317
Å
Cell b
5.2933
Å
Cell c
10.2340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TaN2)2
Hf
2.00 · 14.3%
Ta
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-1.4626
eV/atom
Corrected total energy
-151.4138
eV
Raw total energy
-151.4138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0959
eV
DOS at Fermi level
5.8153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Ta5N6 Hf3N4 Ta3N5

Computed at

2023-10-14 04:12:33

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: agm006077611).

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 agm006077611
data_agm006077611
_cell_length_a     3.03165
_cell_length_b     5.29325
_cell_length_c     10.23395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.64073
_cell_volume       157.34953
_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 0.62574 0.25149 0.75000 1.00000
  Hf2 Hf 0.37426 0.74851 0.25000 1.00000
  Ta1 Ta 0.12946 0.25893 0.42572 1.00000
  Ta2 Ta 0.87054 0.74107 0.92572 1.00000
  Ta3 Ta 0.12946 0.25893 0.07428 1.00000
  Ta4 Ta 0.87054 0.74107 0.57428 1.00000
  N1 N 0.77470 0.54940 0.12005 1.00000
  N2 N 0.77470 0.54940 0.37995 1.00000
  N3 N 0.22530 0.45060 0.87995 1.00000
  N4 N 0.22530 0.45060 0.62005 1.00000
  N5 N 0.97108 0.94217 0.75000 1.00000
  N6 N 0.02892 0.05783 0.25000 1.00000
  N7 N 0.50000 0.00000 0.00000 1.00000
  N8 N 0.50000 0.00000 0.50000 1.00000
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