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Hf3Ta(NbN3)2

Alexandria ALEX

Alex-ID: agm047877529 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Ta(NbN3)2
Alex-ID
agm047877529
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.76
ų
Cell a
5.5033
Å
Cell b
5.5033
Å
Cell c
5.4901
Å
α angle
80.38
°
β angle
80.38
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ta(NbN3)2
Hf
3.00 · 25.0%
Ta
1.00 · 8.3%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-1.5412
eV/atom
Corrected total energy
-128.0616
eV
Raw total energy
-128.0616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TaN HfN NbN

Computed at

2024-10-15 02:20:40.372196

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: agm047877529).

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 agm047877529
data_agm047877529
_cell_length_a     5.50331
_cell_length_b     5.50331
_cell_length_c     5.49010
_cell_angle_alpha  80.38497
_cell_angle_beta   80.38497
_cell_angle_gamma  119.98087
_cell_volume       135.75777
_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 0.83043 0.16957 0.50000 1.00000
  Hf2 Hf 0.16957 0.83043 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.66430 0.33570 0.00000 1.00000
  Nb2 Nb 0.33570 0.66430 0.00000 1.00000
  N1 N 0.58790 0.91577 0.25494 1.00000
  N2 N 0.76042 0.76042 0.73931 1.00000
  N3 N 0.41210 0.08423 0.74506 1.00000
  N4 N 0.91577 0.58790 0.25494 1.00000
  N5 N 0.23958 0.23958 0.26069 1.00000
  N6 N 0.08423 0.41210 0.74506 1.00000
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