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Tl2Cd5In12

Alexandria ALEX

Alex-ID: agm005644804 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl2Cd5In12
Alex-ID
agm005644804
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
519.44
ų
Cell a
5.9436
Å
Cell b
10.2000
Å
Cell c
10.2000
Å
α angle
59.33
°
β angle
79.22
°
γ angle
79.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd5In12
Tl
2.00 · 10.5%
Cd
5.00 · 26.3%
In
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
0.0665
eV/atom
Corrected total energy
-41.3222
eV
Raw total energy
-41.3222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
6.2876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_307_spg12

Decomposition

Cd4In3 Tl5Cd2 CdIn6

Computed at

2023-06-23 04:01:12.163232

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: agm005644804).

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 agm005644804
data_agm005644804
_cell_length_a     5.94364
_cell_length_b     10.20001
_cell_length_c     10.20001
_cell_angle_alpha  59.33445
_cell_angle_beta   79.22316
_cell_angle_gamma  79.22316
_cell_volume       519.44162
_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 1.00000 0.31860 0.68140 1.00000
  Tl2 Tl 0.00000 0.68140 0.31860 1.00000
  Cd1 Cd 0.39681 0.19393 0.19393 1.00000
  Cd2 Cd 0.89793 0.31354 0.31354 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.10207 0.68646 0.68646 1.00000
  Cd5 Cd 0.60319 0.80607 0.80607 1.00000
  In1 In 0.03967 0.90929 0.90929 1.00000
  In2 In 0.21763 0.56349 0.02417 1.00000
  In3 In 0.21763 0.02417 0.56349 1.00000
  In4 In 0.62611 0.65064 0.15486 1.00000
  In5 In 0.62611 0.15486 0.65064 1.00000
  In6 In 0.35407 0.37701 0.37701 1.00000
  In7 In 0.64593 0.62299 0.62299 1.00000
  In8 In 0.37389 0.34936 0.84514 1.00000
  In9 In 0.37389 0.84514 0.34936 1.00000
  In10 In 0.78237 0.43651 0.97583 1.00000
  In11 In 0.78237 0.97583 0.43651 1.00000
  In12 In 0.96033 0.09071 0.09071 1.00000
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