Navigation

HEAS Data Platform · Materials Science Database

Th3(CoAu)2

Alexandria ALEX

Alex-ID: agm009579537 · Space group: I2_13 (#199)

Basic Information

Formula
Th3(CoAu)2
Alex-ID
agm009579537
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
319.66
ų
Cell a
7.4605
Å
Cell b
7.4605
Å
Cell c
7.4605
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(CoAu)2
Th
6.00 · 42.9%
Co
4.00 · 28.6%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-91.4082
eV
Raw total energy
-91.4082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

Th2Co2Au Th3Au4 ThCo

Computed at

2024-03-24 17:39:18.276295

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: agm009579537).

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 agm009579537
data_agm009579537
_cell_length_a     7.46052
_cell_length_b     7.46052
_cell_length_c     7.46052
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       319.65761
_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 0.75000 0.33504 0.58504 1.00000
  Th2 Th 0.25000 0.16496 0.91496 1.00000
  Th3 Th 0.16496 0.91496 0.25000 1.00000
  Th4 Th 0.33504 0.58504 0.75000 1.00000
  Th5 Th 0.58504 0.75000 0.33504 1.00000
  Th6 Th 0.91496 0.25000 0.16496 1.00000
  Co1 Co 0.14578 0.50000 0.00000 1.00000
  Co2 Co 0.35422 0.35422 0.35422 1.00000
  Co3 Co 0.00000 0.14578 0.50000 1.00000
  Co4 Co 0.50000 0.00000 0.14578 1.00000
  Au1 Au 0.79685 0.79685 0.79685 1.00000
  Au2 Au 0.70315 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.70315 0.50000 1.00000
  Au4 Au 0.50000 0.00000 0.70315 1.00000
Get direct link