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TaTiH6

Alexandria ALEX

Alex-ID: agm080266616 · Space group: Pm (#6)

Basic Information

Formula
TaTiH6
Alex-ID
agm080266616
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
59.55
ų
Cell a
4.5893
Å
Cell b
2.8739
Å
Cell c
4.7128
Å
α angle
90.00
°
β angle
106.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTiH6
Ta
1.00 · 12.5%
Ti
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.2230
eV/atom
Corrected total energy
-40.9704
eV
Raw total energy
-40.9704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.7303
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC6_2190_spg187

Decomposition

TaH5 TaTi3H8

Computed at

2025-06-26 18:49:51

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: agm080266616).

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 agm080266616
data_agm080266616
_cell_length_a     4.58928
_cell_length_b     2.87393
_cell_length_c     4.71279
_cell_angle_alpha  90.00000
_cell_angle_beta   106.65084
_cell_angle_gamma  90.00000
_cell_volume       59.55194
_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 0.00745 0.00000 0.12331 1.00000
  Ti1 Ti 0.61825 0.50000 0.50612 1.00000
  H1 H 0.30621 0.50000 0.14253 1.00000
  H2 H 0.63333 0.00000 0.79853 1.00000
  H3 H 0.99349 0.50000 0.82646 1.00000
  H4 H 0.73454 0.50000 0.14954 1.00000
  H5 H 0.87980 0.00000 0.46892 1.00000
  H6 H 0.32693 0.00000 0.48459 1.00000
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