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Th(Cu3Ni2)2

Alexandria ALEX

Alex-ID: agm003661842 · Space group: I-42m (#121)

Basic Information

Formula
Th(Cu3Ni2)2
Alex-ID
agm003661842
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
162.27
ų
Cell a
6.1373
Å
Cell b
6.1373
Å
Cell c
6.1373
Å
α angle
89.18
°
β angle
120.47
°
γ angle
120.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Cu3Ni2)2
Th
1.00 · 9.1%
Cu
6.00 · 54.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4064
eV/atom
Formation energy
0.2068
eV/atom
Corrected total energy
-53.2426
eV
Raw total energy
-53.2426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.5931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

ThCu2Ni3 ThNi5 Cu

Computed at

2022-04-08 12:40:48.374922

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: agm003661842).

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 agm003661842
data_agm003661842
_cell_length_a     6.13727
_cell_length_b     6.13727
_cell_length_c     6.13727
_cell_angle_alpha  89.18401
_cell_angle_beta   120.47223
_cell_angle_gamma  120.47223
_cell_volume       162.27482
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 1.00000 0.74516 0.45011 1.00000
  Cu2 Cu 1.00000 0.45011 0.74516 1.00000
  Cu3 Cu 0.70494 0.25484 0.25484 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.29506 0.54989 0.54989 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 1.00000 0.10166 0.55532 1.00000
  Ni2 Ni 0.54634 0.44468 0.44468 1.00000
  Ni3 Ni 1.00000 0.55532 0.10166 1.00000
  Ni4 Ni 0.45366 0.89834 0.89834 1.00000
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