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Ta5(TiH)2

Alexandria ALEX

Alex-ID: agm007206091 · Space group: P-1 (#2)

Basic Information

Formula
Ta5(TiH)2
Alex-ID
agm007206091
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.16
ų
Cell a
2.8841
Å
Cell b
4.7051
Å
Cell c
9.9368
Å
α angle
103.64
°
β angle
96.48
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5(TiH)2
Ta
5.00 · 55.6%
Ti
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.1212
eV/atom
Corrected total energy
-82.6231
eV
Raw total energy
-82.6231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7393
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B2C5_589_spg12

Decomposition

TiH2 Ta Ti

Computed at

2025-05-27 15:32:56

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: agm007206091).

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 agm007206091
data_agm007206091
_cell_length_a     2.88415
_cell_length_b     4.70510
_cell_length_c     9.93675
_cell_angle_alpha  103.63706
_cell_angle_beta   96.47668
_cell_angle_gamma  89.93882
_cell_volume       130.16065
_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 0.26937 0.42752 0.86163 1.00000
  Ta2 Ta 0.73063 0.57248 0.13837 1.00000
  Ta3 Ta 0.85964 0.27731 0.56903 1.00000
  Ta4 Ta 0.14036 0.72269 0.43097 1.00000
  Ta5 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.42221 0.12016 0.28509 1.00000
  Ti2 Ti 0.57779 0.87984 0.71491 1.00000
  H1 H 0.92222 0.38189 0.28758 1.00000
  H2 H 0.07778 0.61811 0.71242 1.00000
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