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Hf(Ta2Nb)6

Alexandria ALEX

Alex-ID: agm006114973 · Space group: R-3m (#166)

Basic Information

Formula
Hf(Ta2Nb)6
Alex-ID
agm006114973
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
367.96
ų
Cell a
7.3515
Å
Cell b
7.3515
Å
Cell c
7.3515
Å
α angle
101.79
°
β angle
101.79
°
γ angle
101.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Ta2Nb)6
Hf
1.00 · 5.3%
Ta
12.00 · 63.2%
Nb
6.00 · 31.6%

Energy & Stability

Energy above hull
0.3031
eV/atom
Formation energy
0.2865
eV/atom
Corrected total energy
-207.1602
eV
Raw total energy
-207.1602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
18.2103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Ta2Nb Hf

Computed at

2023-08-26 00:59:56.668509

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: agm006114973).

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 agm006114973
data_agm006114973
_cell_length_a     7.35150
_cell_length_b     7.35150
_cell_length_c     7.35150
_cell_angle_alpha  101.78809
_cell_angle_beta   101.78809
_cell_angle_gamma  101.78809
_cell_volume       367.96454
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.75253 0.24747 0.50000 1.00000
  Ta2 Ta 0.32999 0.07221 0.32999 1.00000
  Ta3 Ta 0.32999 0.32999 0.07221 1.00000
  Ta4 Ta 0.92779 0.67001 0.67001 1.00000
  Ta5 Ta 0.67001 0.67001 0.92779 1.00000
  Ta6 Ta 0.67001 0.92779 0.67001 1.00000
  Ta7 Ta 0.50000 0.75253 0.24747 1.00000
  Ta8 Ta 0.24747 0.50000 0.75253 1.00000
  Ta9 Ta 0.24747 0.75253 0.50000 1.00000
  Ta10 Ta 0.50000 0.24747 0.75253 1.00000
  Ta11 Ta 0.75253 0.50000 0.24747 1.00000
  Ta12 Ta 0.07221 0.32999 0.32999 1.00000
  Nb1 Nb 0.90266 0.32906 0.90266 1.00000
  Nb2 Nb 0.90266 0.90266 0.32906 1.00000
  Nb3 Nb 0.32906 0.90266 0.90266 1.00000
  Nb4 Nb 0.09734 0.09734 0.67094 1.00000
  Nb5 Nb 0.09734 0.67094 0.09734 1.00000
  Nb6 Nb 0.67094 0.09734 0.09734 1.00000
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