Navigation

HEAS Data Platform · Materials Science Database

Na2Tl2Cd15

Alexandria ALEX

Alex-ID: agm003301320 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2Tl2Cd15
Alex-ID
agm003301320
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
477.32
ų
Cell a
7.8556
Å
Cell b
7.8556
Å
Cell c
7.8556
Å
α angle
84.00
°
β angle
84.00
°
γ angle
84.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl2Cd15
Na
2.00 · 10.5%
Tl
2.00 · 10.5%
Cd
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.0102
eV/atom
Corrected total energy
-21.4183
eV
Raw total energy
-21.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
7.9807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Tl5Cd2 Na2Cd11 Cd

Computed at

2022-01-18 01:29:48.255413

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: agm003301320).

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 agm003301320
data_agm003301320
_cell_length_a     7.85563
_cell_length_b     7.85563
_cell_length_c     7.85563
_cell_angle_alpha  83.99536
_cell_angle_beta   83.99536
_cell_angle_gamma  83.99536
_cell_volume       477.31874
_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 0.34654 0.34654 0.34654 1.00000
  Na2 Na 0.65346 0.65346 0.65346 1.00000
  Tl1 Tl 0.10713 0.10713 0.10713 1.00000
  Tl2 Tl 0.89287 0.89287 0.89287 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.69290 0.30710 1.00000
  Cd5 Cd 0.69290 0.30710 0.00000 1.00000
  Cd6 Cd 0.30710 0.00000 0.69290 1.00000
  Cd7 Cd 0.30710 0.69290 0.00000 1.00000
  Cd8 Cd 0.69290 0.00000 0.30710 1.00000
  Cd9 Cd 0.00000 0.30710 0.69290 1.00000
  Cd10 Cd 0.16843 0.63997 0.63997 1.00000
  Cd11 Cd 0.63997 0.63997 0.16843 1.00000
  Cd12 Cd 0.63997 0.16843 0.63997 1.00000
  Cd13 Cd 0.83157 0.36003 0.36003 1.00000
  Cd14 Cd 0.36003 0.36003 0.83157 1.00000
  Cd15 Cd 0.36003 0.83157 0.36003 1.00000
Get direct link