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Th3Al2Ni7

Alexandria ALEX

Alex-ID: agm024378470 · Space group: R-3m (#166)

Basic Information

Formula
Th3Al2Ni7
Alex-ID
agm024378470
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.06
ų
Cell a
8.6126
Å
Cell b
8.6126
Å
Cell c
8.6126
Å
α angle
35.45
°
β angle
35.45
°
γ angle
35.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al2Ni7
Th
3.00 · 25.0%
Al
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.4665
eV/atom
Corrected total energy
-75.8436
eV
Raw total energy
-75.8436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

ThAlNi4 Th3Ni5 ThAlNi2

Computed at

2025-05-15 09:34:54

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: agm024378470).

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 agm024378470
data_agm024378470
_cell_length_a     8.61258
_cell_length_b     8.61258
_cell_length_c     8.61258
_cell_angle_alpha  35.45316
_cell_angle_beta   35.45316
_cell_angle_gamma  35.45316
_cell_volume       192.06255
_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
  Th2 Th 0.14079 0.14079 0.14079 1.00000
  Th3 Th 0.85921 0.85921 0.85921 1.00000
  Al1 Al 0.33158 0.33158 0.33158 1.00000
  Al2 Al 0.66842 0.66842 0.66842 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08640 0.57897 0.57897 1.00000
  Ni3 Ni 0.57897 0.57897 0.08640 1.00000
  Ni4 Ni 0.57897 0.08640 0.57897 1.00000
  Ni5 Ni 0.91360 0.42103 0.42103 1.00000
  Ni6 Ni 0.42103 0.91360 0.42103 1.00000
  Ni7 Ni 0.42103 0.42103 0.91360 1.00000
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