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Na3Tl6Cd

Alexandria ALEX

Alex-ID: agm005957795 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Na3Tl6Cd
Alex-ID
agm005957795
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
567.83
ų
Cell a
5.4748
Å
Cell b
9.2168
Å
Cell c
12.1163
Å
α angle
111.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl6Cd
Na
6.00 · 30.0%
Tl
12.00 · 60.0%
Cd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.0730
eV/atom
Corrected total energy
-39.6164
eV
Raw total energy
-39.6164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.8341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_396_spg11

Decomposition

NaTl2 Tl NaCd2

Computed at

2023-09-18 00:40:48

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: agm005957795).

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 agm005957795
data_agm005957795
_cell_length_a     5.47483
_cell_length_b     9.21684
_cell_length_c     12.11631
_cell_angle_alpha  111.76099
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       567.82739
_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 0.75000 0.82612 0.37733 1.00000
  Na2 Na 0.25000 0.17388 0.62267 1.00000
  Na3 Na 0.75000 0.40944 0.77436 1.00000
  Na4 Na 0.25000 0.59056 0.22564 1.00000
  Na5 Na 0.75000 0.20395 0.97764 1.00000
  Na6 Na 0.25000 0.79605 0.02236 1.00000
  Tl1 Tl 0.75000 0.59965 0.07135 1.00000
  Tl2 Tl 0.25000 0.40035 0.92865 1.00000
  Tl3 Tl 0.75000 0.00321 0.16686 1.00000
  Tl4 Tl 0.25000 0.99679 0.83314 1.00000
  Tl5 Tl 0.75000 0.00311 0.67321 1.00000
  Tl6 Tl 0.25000 0.99689 0.32679 1.00000
  Tl7 Tl 0.75000 0.22704 0.47678 1.00000
  Tl8 Tl 0.25000 0.77296 0.52322 1.00000
  Tl9 Tl 0.75000 0.42823 0.28653 1.00000
  Tl10 Tl 0.25000 0.57177 0.71347 1.00000
  Tl11 Tl 0.75000 0.79739 0.86136 1.00000
  Tl12 Tl 0.25000 0.20261 0.13864 1.00000
  Cd1 Cd 0.75000 0.61391 0.57432 1.00000
  Cd2 Cd 0.25000 0.38609 0.42568 1.00000
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