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Tm(H4Au)3

Alexandria ALEX

Alex-ID: agm007308487 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm(H4Au)3
Alex-ID
agm007308487
Elements
3
Sites
32
Space group
R-3m (#166)
Crystal system
trigonal
Volume
450.16
ų
Cell a
7.8516
Å
Cell b
7.8516
Å
Cell c
7.8516
Å
α angle
76.66
°
β angle
76.66
°
γ angle
76.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(H4Au)3
Tm
2.00 · 6.3%
H
24.00 · 75.0%
Au
6.00 · 18.8%

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
-0.0156
eV/atom
Corrected total energy
-106.8602
eV
Raw total energy
-106.8602
eV

Electronic Structure

Indirect band gap
0.5905
eV
Direct band gap
0.6049
eV
DOS at Fermi level
-0.0969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_419_spg166

Decomposition

TmH3 H6Au TmAu4

Computed at

2024-10-21 18:29:48.957750

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: agm007308487).

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 agm007308487
data_agm007308487
_cell_length_a     7.85163
_cell_length_b     7.85163
_cell_length_c     7.85163
_cell_angle_alpha  76.66359
_cell_angle_beta   76.66359
_cell_angle_gamma  76.66359
_cell_volume       450.16095
_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 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20415 0.61684 0.44505 1.00000
  H2 H 0.38315 0.79587 0.55493 1.00000
  H3 H 0.70413 0.11685 0.94507 1.00000
  H4 H 0.88316 0.29585 0.05495 1.00000
  H5 H 0.55495 0.79585 0.38316 1.00000
  H6 H 0.44507 0.61685 0.20413 1.00000
  H7 H 0.05493 0.29587 0.88315 1.00000
  H8 H 0.94507 0.70413 0.11685 1.00000
  H9 H 0.94505 0.11684 0.70415 1.00000
  H10 H 0.79587 0.55493 0.38315 1.00000
  H11 H 0.79585 0.38316 0.55495 1.00000
  H12 H 0.70415 0.94505 0.11684 1.00000
  H13 H 0.20413 0.44507 0.61685 1.00000
  H14 H 0.61684 0.44505 0.20415 1.00000
  H15 H 0.05495 0.88316 0.29585 1.00000
  H16 H 0.88315 0.05493 0.29587 1.00000
  H17 H 0.29587 0.88315 0.05493 1.00000
  H18 H 0.61685 0.20413 0.44507 1.00000
  H19 H 0.11684 0.70415 0.94505 1.00000
  H20 H 0.29585 0.05495 0.88316 1.00000
  H21 H 0.38316 0.55495 0.79585 1.00000
  H22 H 0.44505 0.20415 0.61684 1.00000
  H23 H 0.55493 0.38315 0.79587 1.00000
  H24 H 0.11685 0.94507 0.70413 1.00000
  Au1 Au 0.75000 0.24999 0.25001 1.00000
  Au2 Au 0.75001 0.74999 0.25000 1.00000
  Au3 Au 0.74999 0.25000 0.75001 1.00000
  Au4 Au 0.25001 0.75000 0.24999 1.00000
  Au5 Au 0.24999 0.25001 0.75000 1.00000
  Au6 Au 0.25000 0.75001 0.74999 1.00000
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