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Th2Al6Ni11

Alexandria ALEX

Alex-ID: agm007929488 · Space group: R-3m (#166)

Basic Information

Formula
Th2Al6Ni11
Alex-ID
agm007929488
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
269.13
ų
Cell a
6.5017
Å
Cell b
6.5017
Å
Cell c
6.5017
Å
α angle
82.98
°
β angle
82.98
°
γ angle
82.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al6Ni11
Th
2.00 · 10.5%
Al
6.00 · 31.6%
Ni
11.00 · 57.9%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.4976
eV/atom
Corrected total energy
-110.3953
eV
Raw total energy
-110.3953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C11_9_spg166

Decomposition

ThAlNi4 ThAlNi2 AlNi

Computed at

2024-05-10 22:51:32.351504

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: agm007929488).

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 agm007929488
data_agm007929488
_cell_length_a     6.50173
_cell_length_b     6.50173
_cell_length_c     6.50173
_cell_angle_alpha  82.97822
_cell_angle_beta   82.97822
_cell_angle_gamma  82.97822
_cell_volume       269.12632
_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 0.65999 0.65999 0.65999 1.00000
  Th2 Th 0.34001 0.34001 0.34001 1.00000
  Al1 Al 0.32818 0.85961 0.32818 1.00000
  Al2 Al 0.32818 0.32818 0.85961 1.00000
  Al3 Al 0.85961 0.32818 0.32818 1.00000
  Al4 Al 0.67182 0.14039 0.67182 1.00000
  Al5 Al 0.67182 0.67182 0.14039 1.00000
  Al6 Al 0.14039 0.67182 0.67182 1.00000
  Ni1 Ni 0.90352 0.90352 0.90352 1.00000
  Ni2 Ni 0.09648 0.09648 0.09648 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.00000 0.50000 0.00000 1.00000
  Ni6 Ni 0.69727 0.30273 0.00000 1.00000
  Ni7 Ni 0.00000 0.69727 0.30273 1.00000
  Ni8 Ni 0.30273 0.00000 0.69727 1.00000
  Ni9 Ni 0.00000 0.30273 0.69727 1.00000
  Ni10 Ni 0.69727 0.00000 0.30273 1.00000
  Ni11 Ni 0.30273 0.69727 0.00000 1.00000
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