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Th4Co5Ni2

Alexandria ALEX

Alex-ID: agm005658903 · Space group: P2/m (#10)

Basic Information

Formula
Th4Co5Ni2
Alex-ID
agm005658903
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
197.57
ų
Cell a
3.8593
Å
Cell b
6.5981
Å
Cell c
7.7696
Å
α angle
93.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Co5Ni2
Th
4.00 · 36.4%
Co
5.00 · 45.5%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.2798
eV/atom
Corrected total energy
-79.9541
eV
Raw total energy
-79.9541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7835
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B4C5_206_spg10

Decomposition

Th2Ni7 Th2Co17 ThCo

Computed at

2023-06-21 12:11:51.747399

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: agm005658903).

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 agm005658903
data_agm005658903
_cell_length_a     3.85932
_cell_length_b     6.59806
_cell_length_c     7.76959
_cell_angle_alpha  93.04242
_cell_angle_beta   89.99839
_cell_angle_gamma  90.00021
_cell_volume       197.56626
_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 0.50000 0.74136 0.62070 1.00000
  Th2 Th 0.50000 0.24348 0.87976 1.00000
  Th3 Th 0.50000 0.25864 0.37930 1.00000
  Th4 Th 0.50000 0.75652 0.12024 1.00000
  Co1 Co 0.00000 0.52596 0.32391 1.00000
  Co2 Co 0.00000 0.15960 0.12455 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 1.00000 0.84040 0.87545 1.00000
  Co5 Co 1.00000 0.47404 0.67609 1.00000
  Ni1 Ni 0.00000 0.09006 0.63888 1.00000
  Ni2 Ni 1.00000 0.90994 0.36112 1.00000
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