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Na6TlCd2

Alexandria ALEX

Alex-ID: agm005603843 · Space group: C2/c (#15)

Basic Information

Formula
Na6TlCd2
Alex-ID
agm005603843
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
525.56
ų
Cell a
5.8442
Å
Cell b
9.7730
Å
Cell c
9.7720
Å
α angle
73.29
°
β angle
81.57
°
γ angle
81.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6TlCd2
Na
12.00 · 66.7%
Tl
2.00 · 11.1%
Cd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.0456
eV/atom
Corrected total energy
-25.0759
eV
Raw total energy
-25.0759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0880
eV
DOS at Fermi level
7.4854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2210_spg15

Decomposition

Na6Cd7 Na5Tl2 Na

Computed at

2023-07-08 19:23:08.490922

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: agm005603843).

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 agm005603843
data_agm005603843
_cell_length_a     5.84424
_cell_length_b     9.77304
_cell_length_c     9.77203
_cell_angle_alpha  73.28877
_cell_angle_beta   81.56706
_cell_angle_gamma  81.56250
_cell_volume       525.55691
_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 0.47968 0.68295 0.43165 1.00000
  Na2 Na 0.02032 0.56835 0.31705 1.00000
  Na3 Na 0.52032 0.31705 0.56835 1.00000
  Na4 Na 0.97968 0.43165 0.68295 1.00000
  Na5 Na 0.64767 0.09803 0.34847 1.00000
  Na6 Na 0.85233 0.65154 0.90197 1.00000
  Na7 Na 0.35233 0.90197 0.65153 1.00000
  Na8 Na 0.14767 0.34846 0.09803 1.00000
  Na9 Na 0.31196 0.76353 0.01670 1.00000
  Na10 Na 0.18804 0.98330 0.23647 1.00000
  Na11 Na 0.68804 0.23647 0.98330 1.00000
  Na12 Na 0.81196 0.01670 0.76353 1.00000
  Tl1 Tl 0.25000 0.12146 0.87853 1.00000
  Tl2 Tl 0.75000 0.87854 0.12147 1.00000
  Cd1 Cd 0.41663 0.54401 0.78901 1.00000
  Cd2 Cd 0.08338 0.21100 0.45600 1.00000
  Cd3 Cd 0.58337 0.45599 0.21099 1.00000
  Cd4 Cd 0.91662 0.78900 0.54400 1.00000
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