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TiAl2H8Au

Alexandria ALEX

Alex-ID: agm007200301 · Space group: P-1 (#2)

Basic Information

Formula
TiAl2H8Au
Alex-ID
agm007200301
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.04
ų
Cell a
5.0343
Å
Cell b
7.9652
Å
Cell c
4.4840
Å
α angle
121.23
°
β angle
75.76
°
γ angle
133.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl2H8Au
Ti
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2787
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-44.3660
eV
Raw total energy
-44.3660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0759
eV
DOS at Fermi level
2.0262
Total magnetisation
0.6255
μB

Additional Information

Prototype ID

ABC2D8_394_spg2

Decomposition

AlAu Al2Au AlH9 TiH2

Computed at

2024-01-28 09:41:27.361858

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: agm007200301).

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 agm007200301
data_agm007200301
_cell_length_a     5.03426
_cell_length_b     7.96520
_cell_length_c     4.48399
_cell_angle_alpha  121.22631
_cell_angle_beta   75.76370
_cell_angle_gamma  133.82828
_cell_volume       109.04163
_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 0.00000 0.50000 1.00000
  Al1 Al 0.83482 0.58552 0.93417 1.00000
  Al2 Al 0.16518 0.41448 0.06583 1.00000
  H1 H 0.71758 0.27382 0.96912 1.00000
  H2 H 0.70145 0.31983 0.52637 1.00000
  H3 H 0.28242 0.72618 0.03088 1.00000
  H4 H 0.00811 0.86493 0.55281 1.00000
  H5 H 0.99189 0.13507 0.44719 1.00000
  H6 H 0.55023 0.49408 0.22557 1.00000
  H7 H 0.44977 0.50592 0.77443 1.00000
  H8 H 0.29855 0.68017 0.47363 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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