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Na3(TlCd)2

Alexandria ALEX

Alex-ID: agm009487752 · Space group: R-3m (#166)

Basic Information

Formula
Na3(TlCd)2
Alex-ID
agm009487752
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.67
ų
Cell a
8.5710
Å
Cell b
8.5710
Å
Cell c
8.5710
Å
α angle
35.80
°
β angle
35.80
°
γ angle
35.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(TlCd)2
Na
3.00 · 42.9%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-11.1662
eV
Raw total energy
-11.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_261_spg12

Decomposition

NaTl NaCd2

Computed at

2025-05-24 16:56:20

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: agm009487752).

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 agm009487752
data_agm009487752
_cell_length_a     8.57103
_cell_length_b     8.57103
_cell_length_c     8.57103
_cell_angle_alpha  35.80337
_cell_angle_beta   35.80337
_cell_angle_gamma  35.80337
_cell_volume       192.67026
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.56741 0.56741 0.56741 1.00000
  Na3 Na 0.43259 0.43259 0.43259 1.00000
  Tl1 Tl 0.29709 0.29709 0.29709 1.00000
  Tl2 Tl 0.70291 0.70291 0.70291 1.00000
  Cd1 Cd 0.16725 0.16725 0.16725 1.00000
  Cd2 Cd 0.83275 0.83275 0.83275 1.00000
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