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NaTl2CdCl6

Alexandria ALEX

Alex-ID: agm004958321 · Space group: R3 (#146)

Basic Information

Formula
NaTl2CdCl6
Alex-ID
agm004958321
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
295.93
ų
Cell a
7.2448
Å
Cell b
7.2448
Å
Cell c
7.7379
Å
α angle
62.09
°
β angle
62.09
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2CdCl6
Na
1.00 · 10.0%
Tl
2.00 · 20.0%
Cd
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-1.4331
eV/atom
Corrected total energy
-28.8293
eV
Raw total energy
-28.8293
eV

Electronic Structure

Indirect band gap
0.0726
eV
Direct band gap
0.1564
eV
DOS at Fermi level
5.2394
Total magnetisation
0.6563
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Tl2Cl3 TlCl2 Na2CdCl4 TlCdCl3

Computed at

2022-07-27 06:19:08.596155

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: agm004958321).

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 agm004958321
data_agm004958321
_cell_length_a     7.24479
_cell_length_b     7.24479
_cell_length_c     7.73794
_cell_angle_alpha  62.08693
_cell_angle_beta   62.08786
_cell_angle_gamma  60.00552
_cell_volume       295.92755
_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 0.31281 0.31287 0.06160 1.00000
  Tl1 Tl 0.51515 0.51515 0.45445 1.00000
  Tl2 Tl 0.03569 0.03564 0.89304 1.00000
  Cd1 Cd 0.82497 0.82496 0.52517 1.00000
  Cl1 Cl 0.60156 0.19715 0.27409 1.00000
  Cl2 Cl 0.19718 0.92718 0.27409 1.00000
  Cl3 Cl 0.92714 0.60151 0.27414 1.00000
  Cl4 Cl 0.49734 0.66391 0.75284 1.00000
  Cl5 Cl 0.66390 0.08588 0.75287 1.00000
  Cl6 Cl 0.08585 0.49736 0.75291 1.00000
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