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Na3Tl3Cd5

Alexandria ALEX

Alex-ID: agm005682017 · Space group: P-62m (#189)

Basic Information

Formula
Na3Tl3Cd5
Alex-ID
agm005682017
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
372.34
ų
Cell a
5.0848
Å
Cell b
9.1954
Å
Cell c
9.1953
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl3Cd5
Na
3.00 · 27.3%
Tl
3.00 · 27.3%
Cd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2117
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-14.4893
eV
Raw total energy
-14.4893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.2645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

NaTl2 Tl NaCd2

Computed at

2023-06-23 00:55:32.887379

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: agm005682017).

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 agm005682017
data_agm005682017
_cell_length_a     5.08482
_cell_length_b     9.19539
_cell_length_c     9.19532
_cell_angle_alpha  120.00017
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00000
_cell_volume       372.34253
_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 1.00000 0.57430 1.00000 1.00000
  Na2 Na 0.00000 0.00000 0.57430 1.00000
  Na3 Na 1.00000 0.42570 0.42570 1.00000
  Tl1 Tl 0.50000 0.78960 0.00000 1.00000
  Tl2 Tl 0.50000 0.21040 0.21040 1.00000
  Tl3 Tl 0.50000 1.00000 0.78960 1.00000
  Cd1 Cd 0.50000 0.66667 0.33333 1.00000
  Cd2 Cd 0.50000 0.33333 0.66667 1.00000
  Cd3 Cd 0.50000 0.37859 1.00000 1.00000
  Cd4 Cd 0.50000 0.62141 0.62141 1.00000
  Cd5 Cd 0.50000 0.00000 0.37859 1.00000
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