Navigation

HEAS Data Platform · Materials Science Database

Th3RuAu2

Alexandria ALEX

Alex-ID: agm005690566 · Space group: I4/mmm (#139)

Basic Information

Formula
Th3RuAu2
Alex-ID
agm005690566
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.73
ų
Cell a
4.2719
Å
Cell b
4.2747
Å
Cell c
9.4087
Å
α angle
103.10
°
β angle
103.10
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3RuAu2
Th
3.00 · 50.0%
Ru
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.5152
eV/atom
Corrected total energy
-41.1891
eV
Raw total energy
-41.1891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
5.6180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1347_spg44

Decomposition

Th2RuAu ThAu

Computed at

2023-08-24 16:30:39.006707

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: agm005690566).

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 agm005690566
data_agm005690566
_cell_length_a     4.27186
_cell_length_b     4.27466
_cell_length_c     9.40867
_cell_angle_alpha  103.10391
_cell_angle_beta   103.09512
_cell_angle_gamma  90.10857
_cell_volume       162.72702
_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 0.93431 0.93576 0.87396 1.00000
  Th2 Th 0.28226 0.28373 0.57010 1.00000
  Th3 Th 0.58609 0.58755 0.17781 1.00000
  Ru1 Ru 0.43433 0.43578 0.87396 1.00000
  Au1 Au 0.10934 0.11080 0.22430 1.00000
  Au2 Au 0.75903 0.76049 0.52362 1.00000
Get direct link