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K2Tl2Cd

Alexandria ALEX

Alex-ID: agm003390901 · Space group: C2/m (#12)

Basic Information

Formula
K2Tl2Cd
Alex-ID
agm003390901
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.82
ų
Cell a
5.3861
Å
Cell b
6.8842
Å
Cell c
11.5108
Å
α angle
83.78
°
β angle
76.47
°
γ angle
66.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl2Cd
K
4.00 · 40.0%
Tl
4.00 · 40.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.0754
eV/atom
Corrected total energy
-16.4754
eV
Raw total energy
-16.4754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
6.1788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1633_spg12

Decomposition

K8Tl11 K10Tl7 KCd2

Computed at

2022-02-10 22:54:27.249769

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: agm003390901).

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 agm003390901
data_agm003390901
_cell_length_a     5.38606
_cell_length_b     6.88419
_cell_length_c     11.51084
_cell_angle_alpha  83.77756
_cell_angle_beta   76.46992
_cell_angle_gamma  66.97140
_cell_volume       381.82493
_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
  K1 K 0.29845 0.29019 0.11291 1.00000
  K2 K 0.50291 0.32224 0.67193 1.00000
  K3 K 0.70155 0.70981 0.88709 1.00000
  K4 K 0.49709 0.67776 0.32807 1.00000
  Tl1 Tl 0.99702 0.12278 0.88319 1.00000
  Tl2 Tl 0.14616 0.26437 0.44330 1.00000
  Tl3 Tl 0.00298 0.87722 0.11681 1.00000
  Tl4 Tl 0.85384 0.73563 0.55670 1.00000
  Cd1 Cd 0.77731 0.08948 0.35589 1.00000
  Cd2 Cd 0.22269 0.91052 0.64411 1.00000
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