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Ti2Al2H5

Alexandria ALEX

Alex-ID: agm007136510 · Space group: Imma (#74)

Basic Information

Formula
Ti2Al2H5
Alex-ID
agm007136510
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
157.72
ų
Cell a
8.3211
Å
Cell b
8.3211
Å
Cell c
8.3211
Å
α angle
151.03
°
β angle
145.46
°
γ angle
45.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al2H5
Ti
4.00 · 22.2%
Al
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2748
eV/atom
Formation energy
-0.1413
eV/atom
Corrected total energy
-81.5024
eV
Raw total energy
-81.5024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

TiAl3 AlH3 TiH2

Computed at

2024-01-27 15:31:17.491358

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: agm007136510).

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 agm007136510
data_agm007136510
_cell_length_a     8.32112
_cell_length_b     8.32112
_cell_length_c     8.32112
_cell_angle_alpha  151.02649
_cell_angle_beta   145.46319
_cell_angle_gamma  45.68474
_cell_volume       157.71842
_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 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.21333 0.75000 0.46333 1.00000
  Ti4 Ti 0.78667 0.25000 0.53667 1.00000
  Al1 Al 0.07714 0.12276 0.95438 1.00000
  Al2 Al 0.92286 0.87724 0.04562 1.00000
  Al3 Al 0.66838 0.62276 0.04562 1.00000
  Al4 Al 0.33162 0.37724 0.95438 1.00000
  H1 H 0.68866 0.18866 0.00000 1.00000
  H2 H 0.31134 0.31134 0.50000 1.00000
  H3 H 0.68866 0.68866 0.50000 1.00000
  H4 H 0.31134 0.81134 0.00000 1.00000
  H5 H 0.08679 0.62523 0.46156 1.00000
  H6 H 0.91321 0.37477 0.53844 1.00000
  H7 H 0.66366 0.12523 0.53844 1.00000
  H8 H 0.33634 0.87477 0.46156 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
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