Navigation

HEAS Data Platform · Materials Science Database

Tl2Cd12Ag

Alexandria ALEX

Alex-ID: agm005777633 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Tl2Cd12Ag
Alex-ID
agm005777633
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
756.74
ų
Cell a
6.0241
Å
Cell b
6.0241
Å
Cell c
20.8529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd12Ag
Tl
4.00 · 13.3%
Cd
24.00 · 80.0%
Ag
2.00 · 6.7%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
0.0552
eV/atom
Corrected total energy
-35.6775
eV
Raw total energy
-35.6775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
10.7729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_70_spg125

Decomposition

Cd2Ag Tl5Cd2 Cd

Computed at

2023-07-16 15:10:56.430711

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: agm005777633).

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 agm005777633
data_agm005777633
_cell_length_a     6.02408
_cell_length_b     6.02408
_cell_length_c     20.85292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       756.74261
_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
  Tl1 Tl 0.50000 0.00000 0.26362 1.00000
  Tl2 Tl 0.00000 0.50000 0.26362 1.00000
  Tl3 Tl 0.00000 0.50000 0.73638 1.00000
  Tl4 Tl 0.50000 0.00000 0.73638 1.00000
  Cd1 Cd 0.50000 0.50000 0.80163 1.00000
  Cd2 Cd 0.00000 0.00000 0.80163 1.00000
  Cd3 Cd 0.75142 0.74858 0.90625 1.00000
  Cd4 Cd 0.25142 0.75142 0.90625 1.00000
  Cd5 Cd 0.00000 0.00000 0.33614 1.00000
  Cd6 Cd 0.24858 0.74858 0.09375 1.00000
  Cd7 Cd 0.82480 0.32480 0.56492 1.00000
  Cd8 Cd 0.50000 0.50000 0.33614 1.00000
  Cd9 Cd 0.24858 0.25142 0.90625 1.00000
  Cd10 Cd 0.74858 0.75142 0.09375 1.00000
  Cd11 Cd 0.32480 0.17520 0.56492 1.00000
  Cd12 Cd 0.67520 0.17520 0.43508 1.00000
  Cd13 Cd 0.00000 0.00000 0.66386 1.00000
  Cd14 Cd 0.17520 0.32480 0.43508 1.00000
  Cd15 Cd 0.25142 0.24858 0.09375 1.00000
  Cd16 Cd 0.82480 0.67520 0.43508 1.00000
  Cd17 Cd 0.67520 0.82480 0.56492 1.00000
  Cd18 Cd 0.00000 0.00000 0.19837 1.00000
  Cd19 Cd 0.17520 0.67520 0.56492 1.00000
  Cd20 Cd 0.50000 0.50000 0.66386 1.00000
  Cd21 Cd 0.74858 0.24858 0.90625 1.00000
  Cd22 Cd 0.50000 0.50000 0.19837 1.00000
  Cd23 Cd 0.32480 0.82480 0.43508 1.00000
  Cd24 Cd 0.75142 0.25142 0.09375 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
Get direct link