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Th6Tl2Ni

Alexandria ALEX

Alex-ID: agm003494596 · Space group: P2_1/c (#14)

Basic Information

Formula
Th6Tl2Ni
Alex-ID
agm003494596
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
544.61
ų
Cell a
6.3346
Å
Cell b
8.2694
Å
Cell c
10.4024
Å
α angle
90.00
°
β angle
91.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Tl2Ni
Th
12.00 · 66.7%
Tl
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.0378
eV/atom
Corrected total energy
-110.7823
eV
Raw total energy
-110.7823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
24.6825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Th2TlNi2 ThTl Th

Computed at

2022-03-10 09:11:18.498942

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: agm003494596).

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 agm003494596
data_agm003494596
_cell_length_a     6.33460
_cell_length_b     8.26937
_cell_length_c     10.40241
_cell_angle_alpha  90.00000
_cell_angle_beta   91.90172
_cell_angle_gamma  90.00000
_cell_volume       544.61116
_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 0.87384 0.97044 0.24722 1.00000
  Th2 Th 0.87041 0.67635 0.53989 1.00000
  Th3 Th 0.88144 0.68705 0.96018 1.00000
  Th4 Th 0.61856 0.18705 0.53982 1.00000
  Th5 Th 0.62959 0.17635 0.96011 1.00000
  Th6 Th 0.62616 0.47044 0.25278 1.00000
  Th7 Th 0.12616 0.02956 0.75278 1.00000
  Th8 Th 0.12959 0.32365 0.46011 1.00000
  Th9 Th 0.11856 0.31295 0.03982 1.00000
  Th10 Th 0.38144 0.81295 0.46018 1.00000
  Th11 Th 0.37041 0.82365 0.03989 1.00000
  Th12 Th 0.37384 0.52956 0.74722 1.00000
  Tl1 Tl 0.89240 0.38877 0.75111 1.00000
  Tl2 Tl 0.60760 0.88877 0.74889 1.00000
  Tl3 Tl 0.39240 0.11123 0.25111 1.00000
  Tl4 Tl 0.10760 0.61123 0.24889 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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