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Ta3Ti2H9

Alexandria ALEX

Alex-ID: agm006190811 · Space group: P1 (#1)

Basic Information

Formula
Ta3Ti2H9
Alex-ID
agm006190811
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.12
ų
Cell a
5.7494
Å
Cell b
4.7674
Å
Cell c
5.0316
Å
α angle
116.84
°
β angle
86.90
°
γ angle
115.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ti2H9
Ti
2.00 · 14.3%
Ta
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.2724
eV/atom
Corrected total energy
-84.3193
eV
Raw total energy
-84.3193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
4.2985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1406_spg1

Decomposition

TaTiH4 TaH

Computed at

2024-02-02 12:28:23

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: agm006190811).

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 agm006190811
data_agm006190811
_cell_length_a     5.74941
_cell_length_b     4.76737
_cell_length_c     5.03157
_cell_angle_alpha  116.84358
_cell_angle_beta   86.90146
_cell_angle_gamma  115.71935
_cell_volume       109.12027
_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
  Ti1 Ti 0.44421 0.61383 0.78841 1.00000
  Ti2 Ti 0.62271 0.37827 0.16197 1.00000
  Ta1 Ta 0.25547 0.82956 0.41231 1.00000
  Ta2 Ta 0.03632 0.00670 0.98701 1.00000
  Ta3 Ta 0.81782 0.17357 0.56314 1.00000
  H1 H 0.92988 0.82775 0.27647 1.00000
  H2 H 0.93605 0.36615 0.27381 1.00000
  H3 H 0.54993 0.98062 0.21711 1.00000
  H4 H 0.13626 0.65016 0.70458 1.00000
  H5 H 0.74011 0.77386 0.62016 1.00000
  H6 H 0.32564 0.22938 0.34379 1.00000
  H7 H 0.13827 0.17131 0.69159 1.00000
  H8 H 0.73199 0.53362 0.86572 1.00000
  H9 H 0.33534 0.46521 0.09392 1.00000
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