Navigation

HEAS Data Platform · Materials Science Database

Th6Co2Au

Alexandria ALEX

Alex-ID: agm005805890 · Space group: Immm (#71)

Basic Information

Formula
Th6Co2Au
Alex-ID
agm005805890
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
465.14
ų
Cell a
8.4980
Å
Cell b
8.4980
Å
Cell c
8.4980
Å
α angle
102.00
°
β angle
110.49
°
γ angle
116.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Co2Au
Th
12.00 · 66.7%
Co
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.2138
eV/atom
Corrected total energy
-127.9675
eV
Raw total energy
-127.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
24.8526
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Th6CoAu2 Th7Co3 ThCo

Computed at

2023-07-06 20:33:58.515745

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: agm005805890).

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 agm005805890
data_agm005805890
_cell_length_a     8.49800
_cell_length_b     8.49800
_cell_length_c     8.49800
_cell_angle_alpha  101.99623
_cell_angle_beta   110.48626
_cell_angle_gamma  116.24241
_cell_volume       465.13981
_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 0.51843 0.70293 0.81550 1.00000
  Th2 Th 0.48157 0.29707 0.18450 1.00000
  Th3 Th 0.11258 0.29707 0.81550 1.00000
  Th4 Th 0.88742 0.70293 0.18450 1.00000
  Th5 Th 0.80491 0.76694 0.57185 1.00000
  Th6 Th 0.19509 0.23306 0.42815 1.00000
  Th7 Th 0.19509 0.76694 0.96204 1.00000
  Th8 Th 0.80491 0.23306 0.03796 1.00000
  Th9 Th 0.69660 0.36547 0.66888 1.00000
  Th10 Th 0.30340 0.63453 0.33112 1.00000
  Th11 Th 0.30340 0.97228 0.66888 1.00000
  Th12 Th 0.69660 0.02772 0.33112 1.00000
  Co1 Co 0.50000 0.37268 0.87268 1.00000
  Co2 Co 0.50000 0.62732 0.12732 1.00000
  Co3 Co 0.64302 1.00000 0.64302 1.00000
  Co4 Co 0.35698 0.00000 0.35698 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
Get direct link