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TaH8Au3

Alexandria ALEX

Alex-ID: agm007736618 · Space group: P1 (#1)

Basic Information

Formula
TaH8Au3
Alex-ID
agm007736618
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.69
ų
Cell a
4.7378
Å
Cell b
5.4695
Å
Cell c
5.7734
Å
α angle
98.05
°
β angle
90.28
°
γ angle
64.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaH8Au3
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
0.0818
eV/atom
Corrected total energy
-46.6209
eV
Raw total energy
-46.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.0391
eV
DOS at Fermi level
0.6060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_711_spg1

Decomposition

H6Au TaH2 Au

Computed at

2025-05-27 08:55:43

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: agm007736618).

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 agm007736618
data_agm007736618
_cell_length_a     4.73781
_cell_length_b     5.46946
_cell_length_c     5.77344
_cell_angle_alpha  98.05301
_cell_angle_beta   90.27661
_cell_angle_gamma  64.71661
_cell_volume       133.69015
_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
  Ta1 Ta 0.04747 0.98210 0.50045 1.00000
  H1 H 0.75986 0.08474 0.24049 1.00000
  H2 H 0.22102 0.66937 0.21660 1.00000
  H3 H 0.19685 0.12338 0.25743 1.00000
  H4 H 0.82427 0.13650 0.79134 1.00000
  H5 H 0.65378 0.94165 0.54722 1.00000
  H6 H 0.19145 0.18820 0.68606 1.00000
  H7 H 0.23249 0.71262 0.70481 1.00000
  H8 H 0.72483 0.30297 0.65787 1.00000
  Au1 Au 0.06171 0.89308 0.99128 1.00000
  Au2 Au 0.35584 0.35570 0.37168 1.00000
  Au3 Au 0.73042 0.60968 0.53477 1.00000
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