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Ac6Tl2Ni

Alexandria ALEX

Alex-ID: agm003494595 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac6Tl2Ni
Alex-ID
agm003494595
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
693.56
ų
Cell a
7.6147
Å
Cell b
7.9293
Å
Cell c
11.4885
Å
α angle
90.00
°
β angle
91.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Tl2Ni
Ac
12.00 · 66.7%
Tl
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.1860
eV/atom
Corrected total energy
-73.6812
eV
Raw total energy
-73.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
20.5046
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_406_spg128

Decomposition

Ac5Tl3 Ac12TlNi6 Ac

Computed at

2022-03-10 09:56:52.423982

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: agm003494595).

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 agm003494595
data_agm003494595
_cell_length_a     7.61469
_cell_length_b     7.92928
_cell_length_c     11.48854
_cell_angle_alpha  90.00000
_cell_angle_beta   91.00244
_cell_angle_gamma  90.00000
_cell_volume       693.56002
_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
  Ac1 Ac 0.91049 0.98938 0.25492 1.00000
  Ac2 Ac 0.81011 0.68672 0.53361 1.00000
  Ac3 Ac 0.81032 0.69374 0.95986 1.00000
  Ac4 Ac 0.68968 0.19374 0.54014 1.00000
  Ac5 Ac 0.68989 0.18672 0.96639 1.00000
  Ac6 Ac 0.58951 0.48938 0.24508 1.00000
  Ac7 Ac 0.08951 0.01062 0.74508 1.00000
  Ac8 Ac 0.18989 0.31328 0.46639 1.00000
  Ac9 Ac 0.18968 0.30626 0.04014 1.00000
  Ac10 Ac 0.31032 0.80626 0.45986 1.00000
  Ac11 Ac 0.31011 0.81328 0.03361 1.00000
  Ac12 Ac 0.41049 0.51062 0.75492 1.00000
  Tl1 Tl 0.96202 0.43074 0.75176 1.00000
  Tl2 Tl 0.53798 0.93074 0.74824 1.00000
  Tl3 Tl 0.46202 0.06926 0.25176 1.00000
  Tl4 Tl 0.03798 0.56926 0.24824 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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