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ThH8Ru3Au2

Alexandria ALEX

Alex-ID: agm006682012 · Space group: R3m (#160)

Basic Information

Formula
ThH8Ru3Au2
Alex-ID
agm006682012
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
138.29
ų
Cell a
5.8321
Å
Cell b
5.8321
Å
Cell c
5.8321
Å
α angle
59.38
°
β angle
59.38
°
γ angle
59.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH8Ru3Au2
Th
1.00 · 7.1%
H
8.00 · 57.1%
Ru
3.00 · 21.4%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
-0.1013
eV/atom
Corrected total energy
-69.1413
eV
Raw total energy
-69.1413
eV

Electronic Structure

Indirect band gap
0.0619
eV
Direct band gap
0.2367
eV
DOS at Fermi level
3.4730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

H6Au ThH6Ru Au Ru

Computed at

2024-02-25 04:02:04

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: agm006682012).

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 agm006682012
data_agm006682012
_cell_length_a     5.83206
_cell_length_b     5.83206
_cell_length_c     5.83206
_cell_angle_alpha  59.38046
_cell_angle_beta   59.38046
_cell_angle_gamma  59.38046
_cell_volume       138.28805
_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
  Th1 Th 0.12014 0.12014 0.12014 1.00000
  H1 H 0.72054 0.72054 0.72054 1.00000
  H2 H 0.27551 0.27551 0.27551 1.00000
  H3 H 0.82350 0.26567 0.82350 1.00000
  H4 H 0.82350 0.82350 0.26567 1.00000
  H5 H 0.26567 0.82350 0.82350 1.00000
  H6 H 0.64085 0.25694 0.25694 1.00000
  H7 H 0.25694 0.25694 0.64085 1.00000
  H8 H 0.25694 0.64085 0.25694 1.00000
  Ru1 Ru 0.98472 0.49193 0.49193 1.00000
  Ru2 Ru 0.49193 0.49193 0.98472 1.00000
  Ru3 Ru 0.49193 0.98472 0.49193 1.00000
  Au1 Au 0.85667 0.85667 0.85667 1.00000
  Au2 Au 0.49849 0.49849 0.49849 1.00000
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