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TmH6Au

Alexandria ALEX

Alex-ID: agm076110758 · Space group: P1 (#1)

Basic Information

Formula
TmH6Au
Alex-ID
agm076110758
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
82.43
ų
Cell a
4.2828
Å
Cell b
4.3465
Å
Cell c
5.6883
Å
α angle
111.63
°
β angle
111.07
°
γ angle
104.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH6Au
Tm
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
-0.1253
eV/atom
Corrected total energy
-28.1894
eV
Raw total energy
-28.1894
eV

Electronic Structure

Indirect band gap
0.3691
eV
Direct band gap
1.3343
eV
DOS at Fermi level
0.1192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1880_spg1

Decomposition

TmH3 H6Au TmAu4

Computed at

2025-06-26 23:32:34

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: agm076110758).

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 agm076110758
data_agm076110758
_cell_length_a     4.28284
_cell_length_b     4.34654
_cell_length_c     5.68831
_cell_angle_alpha  111.62622
_cell_angle_beta   111.06792
_cell_angle_gamma  104.49380
_cell_volume       82.43155
_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
  Tm1 Tm 0.04210 0.86157 0.71175 1.00000
  H1 H 0.88892 0.70670 0.99568 1.00000
  H2 H 0.48985 0.86539 0.58129 1.00000
  H3 H 0.67944 0.63214 0.87117 1.00000
  H4 H 0.07714 0.34208 0.65854 1.00000
  H5 H 0.11165 0.27030 0.11723 1.00000
  H6 H 0.90507 0.22959 0.00719 1.00000
  Au1 Au 0.53639 0.07093 0.31699 1.00000
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