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Ti(AlH2)4

Alexandria ALEX

Alex-ID: agm007341374 · Space group: P-1 (#2)

Basic Information

Formula
Ti(AlH2)4
Alex-ID
agm007341374
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.84
ų
Cell a
4.7241
Å
Cell b
5.5168
Å
Cell c
4.7537
Å
α angle
84.93
°
β angle
97.75
°
γ angle
116.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(AlH2)4
Ti
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.0409
eV/atom
Corrected total energy
-49.3261
eV
Raw total energy
-49.3261
eV

Electronic Structure

Indirect band gap
0.0183
eV
Direct band gap
0.4194
eV
DOS at Fermi level
1.0606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_13_spg65

Decomposition

TiAl3 AlH3 TiH2

Computed at

2024-02-08 10:16:51

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: agm007341374).

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 agm007341374
data_agm007341374
_cell_length_a     4.72414
_cell_length_b     5.51684
_cell_length_c     4.75368
_cell_angle_alpha  84.92808
_cell_angle_beta   97.75333
_cell_angle_gamma  116.45965
_cell_volume       109.84424
_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 0.50000 0.73075 0.99998 1.00000
  Al1 Al 0.16016 0.05666 0.94720 1.00000
  Al2 Al 0.45836 0.96892 0.46156 1.00000
  Al3 Al 0.54162 0.49258 0.53842 1.00000
  Al4 Al 0.83986 0.40491 0.05279 1.00000
  H1 H 0.76407 0.30299 0.46980 1.00000
  H2 H 0.22539 0.54576 0.28449 1.00000
  H3 H 0.15929 0.39457 0.85203 1.00000
  H4 H 0.23589 0.15851 0.53023 1.00000
  H5 H 0.79741 0.68646 0.27294 1.00000
  H6 H 0.84069 0.06699 0.14796 1.00000
  H7 H 0.20265 0.77510 0.72709 1.00000
  H8 H 0.77461 0.91579 0.71551 1.00000
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