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TiAl2ZnH8

Alexandria ALEX

Alex-ID: agm007621637 · Space group: P1 (#1)

Basic Information

Formula
TiAl2ZnH8
Alex-ID
agm007621637
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.52
ų
Cell a
3.8855
Å
Cell b
4.7921
Å
Cell c
7.1270
Å
α angle
93.71
°
β angle
102.89
°
γ angle
115.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl2ZnH8
Ti
1.00 · 8.3%
Al
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-0.0787
eV/atom
Corrected total energy
-43.5269
eV
Raw total energy
-43.5269
eV

Electronic Structure

Indirect band gap
0.5903
eV
Direct band gap
0.8560
eV
DOS at Fermi level
-0.0166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_477_spg2

Decomposition

AlH3 TiH2 Zn

Computed at

2024-02-08 05:32:02

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: agm007621637).

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 agm007621637
data_agm007621637
_cell_length_a     3.88547
_cell_length_b     4.79210
_cell_length_c     7.12701
_cell_angle_alpha  93.71360
_cell_angle_beta   102.89144
_cell_angle_gamma  115.74704
_cell_volume       114.52193
_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 0.44467 0.60203 0.22149 1.00000
  Al1 Al 0.03930 0.96140 0.05380 1.00000
  Al2 Al 0.87994 0.21998 0.39459 1.00000
  Zn1 Zn 0.64704 0.57965 0.59504 1.00000
  H1 H 0.89835 0.59121 0.14653 1.00000
  H2 H 0.21173 0.32324 0.97796 1.00000
  H3 H 0.90914 0.82218 0.42538 1.00000
  H4 H 0.44135 0.86655 0.03730 1.00000
  H5 H 0.42434 0.24326 0.27227 1.00000
  H6 H 0.78219 0.79489 0.81191 1.00000
  H7 H 0.86846 0.32334 0.63170 1.00000
  H8 H 0.42046 0.88679 0.38432 1.00000
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