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Th2Ga(CuNi4)3

Alexandria ALEX

Alex-ID: agm004499861 · Space group: R-3m (#166)

Basic Information

Formula
Th2Ga(CuNi4)3
Alex-ID
agm004499861
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.29
ų
Cell a
8.8544
Å
Cell b
8.8544
Å
Cell c
8.8544
Å
α angle
40.78
°
β angle
40.78
°
γ angle
40.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ga(CuNi4)3
Th
2.00 · 11.1%
Ga
1.00 · 5.6%
Cu
3.00 · 16.7%
Ni
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4656
eV/atom
Formation energy
0.1388
eV/atom
Corrected total energy
-97.2612
eV
Raw total energy
-97.2612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

GaNi3 ThGaNi4 ThNi5 Cu

Computed at

2022-06-20 14:40:32.205822

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: agm004499861).

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 agm004499861
data_agm004499861
_cell_length_a     8.85444
_cell_length_b     8.85444
_cell_length_c     8.85444
_cell_angle_alpha  40.78401
_cell_angle_beta   40.78401
_cell_angle_gamma  40.78401
_cell_volume       267.29181
_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 0.64405 0.64405 0.64405 1.00000
  Th2 Th 0.35595 0.35595 0.35595 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.41995 0.41995 0.80154 1.00000
  Ni2 Ni 0.89538 0.89538 0.40219 1.00000
  Ni3 Ni 0.40219 0.89538 0.89538 1.00000
  Ni4 Ni 0.80154 0.41995 0.41995 1.00000
  Ni5 Ni 0.89538 0.40219 0.89538 1.00000
  Ni6 Ni 0.41995 0.80154 0.41995 1.00000
  Ni7 Ni 0.58005 0.58005 0.19846 1.00000
  Ni8 Ni 0.10462 0.10462 0.59781 1.00000
  Ni9 Ni 0.59781 0.10462 0.10462 1.00000
  Ni10 Ni 0.19846 0.58005 0.58005 1.00000
  Ni11 Ni 0.10462 0.59781 0.10462 1.00000
  Ni12 Ni 0.58005 0.19846 0.58005 1.00000
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