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TaInH6

Alexandria ALEX

Alex-ID: agm006665751 · Space group: P6/mmm (#191)

Basic Information

Formula
TaInH6
Alex-ID
agm006665751
Elements
3
Sites
8
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
65.89
ų
Cell a
3.0966
Å
Cell b
3.0966
Å
Cell c
7.9333
Å
α angle
89.82
°
β angle
90.18
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaInH6
Ta
1.00 · 12.5%
In
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
0.0818
eV/atom
Corrected total energy
-33.4064
eV
Raw total energy
-33.4064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1341
eV
DOS at Fermi level
0.3862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2143_spg191

Decomposition

TaH5 InH2 TaH2

Computed at

2025-06-26 07:54:28

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: agm006665751).

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 agm006665751
data_agm006665751
_cell_length_a     3.09660
_cell_length_b     3.09660
_cell_length_c     7.93334
_cell_angle_alpha  89.81596
_cell_angle_beta   90.18404
_cell_angle_gamma  119.99143
_cell_volume       65.88585
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00117 0.99883 0.24328 1.00000
  H2 H 0.33339 0.66661 0.87591 1.00000
  H3 H 0.66661 0.33339 0.12409 1.00000
  H4 H 0.99883 0.00117 0.75672 1.00000
  H5 H 0.33337 0.66663 0.12412 1.00000
  H6 H 0.66663 0.33337 0.87588 1.00000
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