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Na6Tl2Cd

Alexandria ALEX

Alex-ID: agm005603859 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Na6Tl2Cd
Alex-ID
agm005603859
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.78
ų
Cell a
3.3181
Å
Cell b
11.4640
Å
Cell c
11.4640
Å
α angle
48.41
°
β angle
56.03
°
γ angle
56.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Tl2Cd
Na
6.00 · 66.7%
Tl
2.00 · 22.2%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.0621
eV/atom
Corrected total energy
-14.1297
eV
Raw total energy
-14.1297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
4.0324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Na6Cd7 Na5Tl2 Na

Computed at

2023-07-08 19:45:04.726342

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: agm005603859).

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 agm005603859
data_agm005603859
_cell_length_a     3.31810
_cell_length_b     11.46396
_cell_length_c     11.46396
_cell_angle_alpha  48.40784
_cell_angle_beta   56.03324
_cell_angle_gamma  56.03324
_cell_volume       257.78415
_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 0.83026 0.33342 0.99951 1.00000
  Na2 Na 0.16974 0.00049 0.66658 1.00000
  Na3 Na 0.16974 0.66658 0.00049 1.00000
  Na4 Na 0.50000 0.33206 0.66794 1.00000
  Na5 Na 0.83026 0.99951 0.33342 1.00000
  Na6 Na 0.50000 0.66794 0.33206 1.00000
  Tl1 Tl 0.33266 0.66681 0.66681 1.00000
  Tl2 Tl 0.66734 0.33319 0.33319 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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