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K2ThCdTe4

Alexandria ALEX

Alex-ID: agm004819682 · Space group: P2/m (#10)

Basic Information

Formula
K2ThCdTe4
Alex-ID
agm004819682
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
297.77
ų
Cell a
4.5314
Å
Cell b
7.9812
Å
Cell c
8.7107
Å
α angle
109.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ThCdTe4
K
2.00 · 25.0%
Th
1.00 · 12.5%
Cd
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.9826
eV/atom
Corrected total energy
-30.9778
eV
Raw total energy
-30.9778
eV

Electronic Structure

Indirect band gap
1.0480
eV
Direct band gap
1.2652
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

K2ThTe3 CdTe

Computed at

2022-07-14 08:48:35.776978

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: agm004819682).

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 agm004819682
data_agm004819682
_cell_length_a     4.53141
_cell_length_b     7.98116
_cell_length_c     8.71075
_cell_angle_alpha  109.05362
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.77285
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.22728 0.19590 1.00000
  Te2 Te 0.50000 0.77272 0.80410 1.00000
  Te3 Te 0.00000 0.27284 0.77908 1.00000
  Te4 Te 0.00000 0.72716 0.22092 1.00000
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