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Tl3Cd2Cl7

Alexandria ALEX

Alex-ID: agm003350486 · Space group: Cmmm (#65)

Basic Information

Formula
Tl3Cd2Cl7
Alex-ID
agm003350486
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
358.55
ų
Cell a
5.2055
Å
Cell b
5.3269
Å
Cell c
13.2020
Å
α angle
101.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cd2Cl7
Tl
3.00 · 25.0%
Cd
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-1.3550
eV/atom
Corrected total energy
-33.9826
eV
Raw total energy
-33.9826
eV

Electronic Structure

Indirect band gap
2.4180
eV
Direct band gap
2.7391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

Tl6CdCl8 TlCdCl3

Computed at

2022-02-02 20:47:55.789591

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: agm003350486).

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 agm003350486
data_agm003350486
_cell_length_a     5.20550
_cell_length_b     5.32693
_cell_length_c     13.20196
_cell_angle_alpha  101.63917
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.55422
_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 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.68072 0.36145 1.00000
  Tl3 Tl 0.50000 0.31928 0.63855 1.00000
  Cd1 Cd 0.00000 0.89687 0.79374 1.00000
  Cd2 Cd 0.00000 0.10313 0.20626 1.00000
  Cl1 Cl 0.00000 0.40324 0.80647 1.00000
  Cl2 Cl 0.00000 0.79951 0.59902 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.59676 0.19353 1.00000
  Cl5 Cl 0.50000 0.09722 0.19444 1.00000
  Cl6 Cl 0.50000 0.90278 0.80556 1.00000
  Cl7 Cl 0.00000 0.20049 0.40098 1.00000
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