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Na2Tl3Cd4

Alexandria ALEX

Alex-ID: agm005643262 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl3Cd4
Alex-ID
agm005643262
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.58
ų
Cell a
3.8908
Å
Cell b
6.4782
Å
Cell c
10.6115
Å
α angle
71.34
°
β angle
79.44
°
γ angle
72.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl3Cd4
Na
2.00 · 22.2%
Tl
3.00 · 33.3%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-13.7589
eV
Raw total energy
-13.7589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_783_spg12

Decomposition

Tl NaCd2

Computed at

2023-06-27 11:17:37.812916

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: agm005643262).

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 agm005643262
data_agm005643262
_cell_length_a     3.89082
_cell_length_b     6.47817
_cell_length_c     10.61149
_cell_angle_alpha  71.33839
_cell_angle_beta   79.43620
_cell_angle_gamma  72.52424
_cell_volume       240.57909
_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 0.32684 0.11703 0.22929 1.00000
  Na2 Na 0.67316 0.88297 0.77071 1.00000
  Tl1 Tl 0.35266 0.75591 0.53878 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.64734 0.24409 0.46122 1.00000
  Cd1 Cd 0.67207 0.55703 0.09883 1.00000
  Cd2 Cd 0.98163 0.34358 0.69316 1.00000
  Cd3 Cd 0.01837 0.65642 0.30684 1.00000
  Cd4 Cd 0.32793 0.44297 0.90117 1.00000
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