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HEAS Data Platform · Materials Science Database

Th3Co8Ni

Alexandria ALEX

Alex-ID: agm003586121 · Space group: R3m (#160)

Basic Information

Formula
Th3Co8Ni
Alex-ID
agm003586121
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
181.97
ų
Cell a
5.0467
Å
Cell b
5.0467
Å
Cell c
8.7494
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Co8Ni
Th
3.00 · 25.0%
Co
8.00 · 66.7%
Ni
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.1289
eV/atom
Corrected total energy
-86.5884
eV
Raw total energy
-86.5884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6935
Total magnetisation
6.0985
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Th2Ni7 Th2Co17 ThCo

Computed at

2022-04-03 10:44:36.367262

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: agm003586121).

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 agm003586121
data_agm003586121
_cell_length_a     5.04673
_cell_length_b     5.04673
_cell_length_c     8.74942
_cell_angle_alpha  73.23761
_cell_angle_beta   73.23761
_cell_angle_gamma  60.00000
_cell_volume       181.97196
_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 0.37791 0.37791 0.86627 1.00000
  Th2 Th 0.98252 0.98252 0.05245 1.00000
  Th3 Th 0.51103 0.51103 0.46692 1.00000
  Co1 Co 0.94000 0.43713 0.18575 1.00000
  Co2 Co 0.44222 0.94108 0.67562 1.00000
  Co3 Co 0.43713 0.43713 0.18575 1.00000
  Co4 Co 0.94108 0.94108 0.67562 1.00000
  Co5 Co 0.19066 0.19066 0.42802 1.00000
  Co6 Co 0.68856 0.68856 0.93433 1.00000
  Co7 Co 0.43713 0.94000 0.18575 1.00000
  Co8 Co 0.94108 0.44222 0.67562 1.00000
  Ni1 Ni 0.86070 0.86070 0.41790 1.00000
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