Navigation

HEAS Data Platform · Materials Science Database

Na2Tl3CdI6

Alexandria ALEX

Alex-ID: agm004635008 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl3CdI6
Alex-ID
agm004635008
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
475.82
ų
Cell a
8.3044
Å
Cell b
8.3044
Å
Cell c
8.4390
Å
α angle
99.17
°
β angle
99.17
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl3CdI6
Na
2.00 · 16.7%
Tl
3.00 · 25.0%
Cd
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.7486
eV/atom
Corrected total energy
-28.9444
eV
Raw total energy
-28.9444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.4121
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TlI NaI Cd CdI2

Computed at

2022-06-27 22:36:00.725483

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: agm004635008).

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 agm004635008
data_agm004635008
_cell_length_a     8.30438
_cell_length_b     8.30438
_cell_length_c     8.43896
_cell_angle_alpha  99.16987
_cell_angle_beta   99.16987
_cell_angle_gamma  120.33628
_cell_volume       475.81560
_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 0.33422 0.66578 0.00000 1.00000
  Na2 Na 0.66578 0.33422 0.00000 1.00000
  Tl1 Tl 0.16898 0.83102 0.50000 1.00000
  Tl2 Tl 0.83102 0.16898 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92490 0.58726 0.77423 1.00000
  I2 I 0.74035 0.74035 0.22483 1.00000
  I3 I 0.07510 0.41274 0.22577 1.00000
  I4 I 0.58726 0.92490 0.77423 1.00000
  I5 I 0.25965 0.25965 0.77517 1.00000
  I6 I 0.41274 0.07510 0.22577 1.00000
Get direct link