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Ta5(TiH)2

Alexandria ALEX

Alex-ID: agm007354493 · Space group: P-1 (#2)

Basic Information

Formula
Ta5(TiH)2
Alex-ID
agm007354493
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.34
ų
Cell a
7.2693
Å
Cell b
4.7186
Å
Cell c
4.7249
Å
α angle
120.18
°
β angle
71.31
°
γ angle
108.37
°

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
0.0901
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-82.4741
eV
Raw total energy
-82.4741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_491_spg2

Decomposition

TiH2 Ta Ti

Computed at

2024-03-05 10:21:35.775136

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: agm007354493).

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 agm007354493
data_agm007354493
_cell_length_a     7.26927
_cell_length_b     4.71863
_cell_length_c     4.72489
_cell_angle_alpha  120.18364
_cell_angle_beta   71.31395
_cell_angle_gamma  108.37023
_cell_volume       130.33972
_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 0.29054 0.41881 0.56354 1.00000
  Ta2 Ta 0.70946 0.58119 0.43646 1.00000
  Ta3 Ta 0.85741 0.29290 0.73012 1.00000
  Ta4 Ta 0.14259 0.70710 0.26988 1.00000
  Ta5 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.43733 0.15110 0.86308 1.00000
  Ti2 Ti 0.56267 0.84890 0.13692 1.00000
  H1 H 0.77244 0.16706 0.33233 1.00000
  H2 H 0.22756 0.83294 0.66767 1.00000
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