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TiH4Au

Alexandria ALEX

Alex-ID: agm007361865 · Space group: P2_1 (#4)

Basic Information

Formula
TiH4Au
Alex-ID
agm007361865
Elements
3
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
112.36
ų
Cell a
4.6771
Å
Cell b
4.5919
Å
Cell c
5.5754
Å
α angle
69.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH4Au
Ti
2.00 · 16.7%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2378
eV/atom
Formation energy
-0.0653
eV/atom
Corrected total energy
-49.0464
eV
Raw total energy
-49.0464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2560
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_211_spg14

Decomposition

H6Au TiH2 Au

Computed at

2024-02-09 13:39:21

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: agm007361865).

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 agm007361865
data_agm007361865
_cell_length_a     4.67713
_cell_length_b     4.59192
_cell_length_c     5.57540
_cell_angle_alpha  69.77604
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.36052
_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 0.26605 0.20912 0.45652 1.00000
  Ti2 Ti 0.76605 0.79088 0.54348 1.00000
  H1 H 0.01065 0.98327 0.69503 1.00000
  H2 H 0.51065 0.01673 0.30497 1.00000
  H3 H 0.54464 0.00845 0.69132 1.00000
  H4 H 0.04464 0.99155 0.30868 1.00000
  H5 H 0.64215 0.42727 0.84902 1.00000
  H6 H 0.14215 0.57273 0.15098 1.00000
  H7 H 0.01078 0.41609 0.64959 1.00000
  H8 H 0.51078 0.58391 0.35041 1.00000
  Au1 Au 0.27569 0.51723 0.83877 1.00000
  Au2 Au 0.77569 0.48277 0.16123 1.00000
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