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NaTl2NiCl6

Alexandria ALEX

Alex-ID: agm004931397 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NaTl2NiCl6
Alex-ID
agm004931397
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
524.54
ų
Cell a
7.0275
Å
Cell b
7.0953
Å
Cell c
10.5201
Å
α angle
90.00
°
β angle
90.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2NiCl6
Na
2.00 · 10.0%
Tl
4.00 · 20.0%
Ni
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-1.2867
eV/atom
Corrected total energy
-64.4512
eV
Raw total energy
-64.4512
eV

Electronic Structure

Indirect band gap
0.2955
eV
Direct band gap
0.4383
eV
DOS at Fermi level
0.3893
Total magnetisation
1.8876
μB

Additional Information

Prototype ID

ABC2D6_1283_spg14

Decomposition

Tl2Cl3 NaCl NiCl2

Computed at

2022-07-27 08:42:28.703277

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: agm004931397).

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 agm004931397
data_agm004931397
_cell_length_a     7.02751
_cell_length_b     7.09530
_cell_length_c     10.52009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.42670
_cell_angle_gamma  90.00000
_cell_volume       524.54112
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.99712 0.96140 0.24895 1.00000
  Tl2 Tl 0.49712 0.53860 0.74895 1.00000
  Tl3 Tl 0.00288 0.03860 0.75105 1.00000
  Tl4 Tl 0.50288 0.46140 0.25105 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.26422 0.67573 0.01946 1.00000
  Cl2 Cl 0.76422 0.82427 0.51946 1.00000
  Cl3 Cl 0.73578 0.32427 0.98054 1.00000
  Cl4 Cl 0.23578 0.17573 0.48054 1.00000
  Cl5 Cl 0.32462 0.73662 0.48066 1.00000
  Cl6 Cl 0.82462 0.76338 0.98066 1.00000
  Cl7 Cl 0.67538 0.26338 0.51934 1.00000
  Cl8 Cl 0.17538 0.23662 0.01934 1.00000
  Cl9 Cl 0.95976 0.50541 0.23810 1.00000
  Cl10 Cl 0.45976 0.99459 0.73810 1.00000
  Cl11 Cl 0.04024 0.49459 0.76190 1.00000
  Cl12 Cl 0.54024 0.00541 0.26190 1.00000
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