Navigation

HEAS Data Platform · Materials Science Database

Tl2NiCl4

Alexandria ALEX

Alex-ID: agm017302561 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2NiCl4
Alex-ID
agm017302561
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.53
ų
Cell a
6.6655
Å
Cell b
6.6655
Å
Cell c
6.6655
Å
α angle
114.88
°
β angle
114.88
°
γ angle
99.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2NiCl4
Tl
2.00 · 28.6%
Ni
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-1.1546
eV/atom
Corrected total energy
-23.6139
eV
Raw total energy
-23.6139
eV

Electronic Structure

Indirect band gap
0.5532
eV
Direct band gap
0.5532
eV
DOS at Fermi level
-0.6005
Total magnetisation
0.1562
μB

Additional Information

Prototype ID

AB2C4_34_spg121

Decomposition

NiCl2 TlCl

Computed at

2025-04-17 23:29:37

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: agm017302561).

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 agm017302561
data_agm017302561
_cell_length_a     6.66546
_cell_length_b     6.66546
_cell_length_c     6.66546
_cell_angle_alpha  114.88437
_cell_angle_beta   114.88437
_cell_angle_gamma  99.11538
_cell_volume       222.53061
_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
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.21612 0.78388 0.00000 1.00000
  Cl2 Cl 0.78388 0.21612 0.00000 1.00000
  Cl3 Cl 0.21612 0.21612 0.43224 1.00000
  Cl4 Cl 0.78388 0.78388 0.56776 1.00000
Get direct link