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HEAS Data Platform · Materials Science Database

Li8TlNi2

Alexandria ALEX

Alex-ID: agm012174352 · Space group: C2/m (#12)

Basic Information

Formula
Li8TlNi2
Alex-ID
agm012174352
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.03
ų
Cell a
7.7496
Å
Cell b
7.7496
Å
Cell c
5.2886
Å
α angle
88.58
°
β angle
88.58
°
γ angle
32.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8TlNi2
Li
8.00 · 72.7%
Tl
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.0367
eV/atom
Corrected total energy
-29.6484
eV
Raw total energy
-29.6484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.6892
Total magnetisation
0.3596
μB

Additional Information

Prototype ID

AB2C8_343_spg12

Decomposition

Li13Tl3 Li LiNi

Computed at

2024-05-29 16:51:08.471373

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: agm012174352).

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 agm012174352
data_agm012174352
_cell_length_a     7.74962
_cell_length_b     7.74962
_cell_length_c     5.28862
_cell_angle_alpha  88.58274
_cell_angle_beta   88.58274
_cell_angle_gamma  32.59290
_cell_volume       171.03226
_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
  Li1 Li 0.39929 0.39929 0.46676 1.00000
  Li2 Li 0.69453 0.69453 0.09504 1.00000
  Li3 Li 0.86584 0.86584 0.19341 1.00000
  Li4 Li 0.93491 0.93491 0.72472 1.00000
  Li5 Li 0.13416 0.13416 0.80659 1.00000
  Li6 Li 0.30547 0.30547 0.90496 1.00000
  Li7 Li 0.60071 0.60071 0.53324 1.00000
  Li8 Li 0.06509 0.06509 0.27528 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.76516 0.76516 0.57866 1.00000
  Ni2 Ni 0.23484 0.23484 0.42134 1.00000
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