Navigation

HEAS Data Platform · Materials Science Database

Ac2Tl6Ni

Alexandria ALEX

Alex-ID: agm097944524 · Space group: P4/mmm (#123)

Basic Information

Formula
Ac2Tl6Ni
Alex-ID
agm097944524
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
263.13
ų
Cell a
5.1171
Å
Cell b
5.1171
Å
Cell c
10.0490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tl6Ni
Ac
2.00 · 22.2%
Tl
6.00 · 66.7%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.1818
eV/atom
Corrected total energy
-29.8345
eV
Raw total energy
-29.8345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

AcTl3 Ni

Computed at

2025-04-07 02:48:08

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: agm097944524).

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 agm097944524
data_agm097944524
_cell_length_a     5.11714
_cell_length_b     5.11714
_cell_length_c     10.04902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.13477
_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 0.00000 0.00000 0.74818 1.00000
  Ac2 Ac 0.00000 0.00000 0.25182 1.00000
  Tl1 Tl 0.50000 0.50000 0.72723 1.00000
  Tl2 Tl 0.50000 0.50000 0.27277 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.50000 0.50000 1.00000
  Tl5 Tl 0.50000 0.00000 0.00000 1.00000
  Tl6 Tl 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
Get direct link