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TaH8Au3

Alexandria ALEX

Alex-ID: agm007200013 · Space group: C2/m (#12)

Basic Information

Formula
TaH8Au3
Alex-ID
agm007200013
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.63
ų
Cell a
3.2048
Å
Cell b
6.4588
Å
Cell c
6.4800
Å
α angle
119.75
°
β angle
104.28
°
γ angle
75.75
°

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
0.2077
eV/atom
Formation energy
0.1411
eV/atom
Corrected total energy
-45.9094
eV
Raw total energy
-45.9094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1136
eV
DOS at Fermi level
1.2027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_291_spg8

Decomposition

H6Au TaH2 Au

Computed at

2024-01-28 18:00:20.400016

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: agm007200013).

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 agm007200013
data_agm007200013
_cell_length_a     3.20479
_cell_length_b     6.45884
_cell_length_c     6.47998
_cell_angle_alpha  119.74854
_cell_angle_beta   104.27594
_cell_angle_gamma  75.75099
_cell_volume       111.62945
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.88691 0.31818 0.09076 1.00000
  H2 H 0.51383 0.32932 0.35772 1.00000
  H3 H 0.11309 0.68182 0.90924 1.00000
  H4 H 0.81438 0.75720 0.38600 1.00000
  H5 H 0.18562 0.24280 0.61400 1.00000
  H6 H 0.90952 0.86731 0.68380 1.00000
  H7 H 0.09048 0.13269 0.31620 1.00000
  H8 H 0.48617 0.67068 0.64228 1.00000
  Au1 Au 0.73094 0.32689 0.79174 1.00000
  Au2 Au 0.26906 0.67311 0.20826 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
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