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TaHF6

Alexandria ALEX

Alex-ID: agm003764071 · Space group: P-1 (#2)

Basic Information

Formula
TaHF6
Alex-ID
agm003764071
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.04
ų
Cell a
5.2333
Å
Cell b
5.3506
Å
Cell c
6.9496
Å
α angle
53.27
°
β angle
48.77
°
γ angle
64.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaHF6
Ta
1.00 · 12.5%
H
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-3.1309
eV/atom
Corrected total energy
-48.6625
eV
Raw total energy
-48.6625
eV

Electronic Structure

Indirect band gap
5.4792
eV
Direct band gap
5.5257
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_411_spg2

Decomposition

HF TaF5

Computed at

2022-04-22 04:19:37.986226

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: agm003764071).

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 agm003764071
data_agm003764071
_cell_length_a     5.23328
_cell_length_b     5.35061
_cell_length_c     6.94962
_cell_angle_alpha  53.26842
_cell_angle_beta   48.76637
_cell_angle_gamma  64.34847
_cell_volume       117.04424
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  F1 F 0.24530 0.39722 0.70972 1.00000
  F2 F 0.85667 0.10342 0.76965 1.00000
  F3 F 0.60540 0.21872 0.19546 1.00000
  F4 F 0.14333 0.89658 0.23035 1.00000
  F5 F 0.75470 0.60278 0.29028 1.00000
  F6 F 0.39460 0.78128 0.80454 1.00000
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