Navigation

HEAS Data Platform · Materials Science Database

Th2Cu5Ni

Alexandria ALEX

Alex-ID: agm005991646 · Space group: Cmcm (#63)

Basic Information

Formula
Th2Cu5Ni
Alex-ID
agm005991646
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
280.36
ų
Cell a
4.0986
Å
Cell b
7.9584
Å
Cell c
8.8953
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Cu5Ni
Th
4.00 · 25.0%
Cu
10.00 · 62.5%
Ni
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.1433
eV/atom
Corrected total energy
-85.1494
eV
Raw total energy
-85.1494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
9.0710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Th14Cu51 ThCuNi ThCu3Ni2

Computed at

2023-09-02 12:34:36

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: agm005991646).

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 agm005991646
data_agm005991646
_cell_length_a     4.09860
_cell_length_b     7.95839
_cell_length_c     8.89531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.92187
_cell_volume       280.36496
_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 0.80230 0.60460 0.75000 1.00000
  Th2 Th 0.19770 0.39540 0.25000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.18241 0.36482 0.88598 1.00000
  Cu2 Cu 0.81759 0.63518 0.11402 1.00000
  Cu3 Cu 0.18241 0.36482 0.61402 1.00000
  Cu4 Cu 0.81759 0.63518 0.38598 1.00000
  Cu5 Cu 0.34814 0.69628 0.98139 1.00000
  Cu6 Cu 0.65186 0.30372 0.01861 1.00000
  Cu7 Cu 0.34814 0.69628 0.51861 1.00000
  Cu8 Cu 0.65186 0.30372 0.48139 1.00000
  Cu9 Cu 0.59959 0.19919 0.75000 1.00000
  Cu10 Cu 0.40041 0.80081 0.25000 1.00000
  Ni1 Ni 0.43959 0.87919 0.75000 1.00000
  Ni2 Ni 0.56041 0.12081 0.25000 1.00000
Get direct link