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NaTlNiCl6

Alexandria ALEX

Alex-ID: agm005089779 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
NaTlNiCl6
Alex-ID
agm005089779
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
459.12
ų
Cell a
6.5269
Å
Cell b
6.5269
Å
Cell c
12.4447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlNiCl6
Na
2.00 · 11.1%
Tl
2.00 · 11.1%
Ni
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.2792
eV/atom
Corrected total energy
-57.0093
eV
Raw total energy
-57.0093
eV

Electronic Structure

Indirect band gap
1.3407
eV
Direct band gap
1.3407
eV
DOS at Fermi level
-0.0033
Total magnetisation
4.1793
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Na3TlCl6 TlCl3 NiCl2

Computed at

2022-08-09 04:48:43.432606

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: agm005089779).

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 agm005089779
data_agm005089779
_cell_length_a     6.52691
_cell_length_b     6.52691
_cell_length_c     12.44466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       459.12320
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.25000 1.00000
  Tl2 Tl 0.66667 0.33333 0.75000 1.00000
  Ni1 Ni 0.66667 0.33333 0.25000 1.00000
  Ni2 Ni 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.65300 0.62567 0.13655 1.00000
  Cl2 Cl 0.97267 0.34700 0.13655 1.00000
  Cl3 Cl 0.34700 0.97267 0.63655 1.00000
  Cl4 Cl 0.02733 0.65300 0.86345 1.00000
  Cl5 Cl 0.37433 0.34700 0.36345 1.00000
  Cl6 Cl 0.97267 0.62567 0.36345 1.00000
  Cl7 Cl 0.62567 0.97267 0.86345 1.00000
  Cl8 Cl 0.65300 0.02733 0.36345 1.00000
  Cl9 Cl 0.02733 0.37433 0.63655 1.00000
  Cl10 Cl 0.37433 0.02733 0.13655 1.00000
  Cl11 Cl 0.62567 0.65300 0.63655 1.00000
  Cl12 Cl 0.34700 0.37433 0.86345 1.00000
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