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Ta(AlH3)2

Alexandria ALEX

Alex-ID: agm097565757 · Space group: P1 (#1)

Basic Information

Formula
Ta(AlH3)2
Alex-ID
agm097565757
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
78.13
ų
Cell a
3.3150
Å
Cell b
3.9537
Å
Cell c
6.0646
Å
α angle
90.85
°
β angle
89.99
°
γ angle
100.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(AlH3)2
Ta
1.00 · 11.1%
Al
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-38.6063
eV
Raw total energy
-38.6063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_299_spg2

Decomposition

AlH3 TaH2 TaAl3

Computed at

2025-04-29 17:07:05

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: agm097565757).

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 agm097565757
data_agm097565757
_cell_length_a     3.31495
_cell_length_b     3.95373
_cell_length_c     6.06462
_cell_angle_alpha  90.84916
_cell_angle_beta   89.99005
_cell_angle_gamma  100.57650
_cell_volume       78.12619
_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 0.51935 0.67013 0.22264 1.00000
  Al1 Al 0.08502 0.11011 0.95864 1.00000
  Al2 Al 0.15040 0.09228 0.51559 1.00000
  H1 H 0.46796 0.50208 0.93493 1.00000
  H2 H 0.47354 0.49841 0.50554 1.00000
  H3 H 0.98133 0.43056 0.21642 1.00000
  H4 H 0.89494 0.29538 0.72506 1.00000
  H5 H 0.64430 0.01414 0.42801 1.00000
  H6 H 0.28315 0.88691 0.74317 1.00000
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