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Hf2TaNb6

Alexandria ALEX

Alex-ID: agm017697867 · Space group: C2/m (#12)

Basic Information

Formula
Hf2TaNb6
Alex-ID
agm017697867
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.91
ų
Cell a
7.3434
Å
Cell b
7.3434
Å
Cell c
5.5652
Å
α angle
69.59
°
β angle
69.59
°
γ angle
37.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TaNb6
Hf
2.00 · 22.2%
Ta
1.00 · 11.1%
Nb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-92.0302
eV
Raw total energy
-92.0302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_306_spg2

Decomposition

TaNb5 TaNb10 Hf

Computed at

2024-10-22 10:43:26.209475

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: agm017697867).

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 agm017697867
data_agm017697867
_cell_length_a     7.34338
_cell_length_b     7.34338
_cell_length_c     5.56516
_cell_angle_alpha  69.58779
_cell_angle_beta   69.58779
_cell_angle_gamma  37.78035
_cell_volume       170.90650
_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 0.11602 0.11602 0.43000 1.00000
  Hf2 Hf 0.88398 0.88398 0.57000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.22714 0.22714 0.86665 1.00000
  Nb2 Nb 0.77286 0.77286 0.13335 1.00000
  Nb3 Nb 0.66083 0.66083 0.68329 1.00000
  Nb4 Nb 0.55174 0.55174 0.21745 1.00000
  Nb5 Nb 0.44826 0.44826 0.78255 1.00000
  Nb6 Nb 0.33917 0.33917 0.31671 1.00000
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