Navigation

HEAS Data Platform · Materials Science Database

TmH6Au

Alexandria ALEX

Alex-ID: agm076016569 · Space group: Cm (#8)

Basic Information

Formula
TmH6Au
Alex-ID
agm076016569
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
83.19
ų
Cell a
3.9257
Å
Cell b
3.9292
Å
Cell c
5.8139
Å
α angle
104.43
°
β angle
104.41
°
γ angle
94.43
°

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
0.2936
eV/atom
Formation energy
-0.0798
eV/atom
Corrected total energy
-27.8258
eV
Raw total energy
-27.8258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0968
eV
DOS at Fermi level
1.6828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_91_spg121

Decomposition

TmH3 H6Au TmAu4

Computed at

2025-06-26 23:33:43

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: agm076016569).

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 agm076016569
data_agm076016569
_cell_length_a     3.92574
_cell_length_b     3.92915
_cell_length_c     5.81386
_cell_angle_alpha  104.42643
_cell_angle_beta   104.40778
_cell_angle_gamma  94.42515
_cell_volume       83.18797
_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 0.23406 0.45269 0.80140 1.00000
  H1 H 0.13808 0.35679 0.40002 1.00000
  H2 H 0.98753 0.20647 0.40660 1.00000
  H3 H 0.34390 0.88501 0.18771 1.00000
  H4 H 0.66615 0.56263 0.18795 1.00000
  H5 H 0.74343 0.45211 0.07663 1.00000
  H6 H 0.23325 0.96200 0.07643 1.00000
  Au1 Au 0.65360 0.87232 0.61326 1.00000
Get direct link