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K2ThCd4

Alexandria ALEX

Alex-ID: agm035543784 · Space group: R-3m (#166)

Basic Information

Formula
K2ThCd4
Alex-ID
agm035543784
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
260.02
ų
Cell a
5.0486
Å
Cell b
5.0486
Å
Cell c
12.1385
Å
α angle
77.84
°
β angle
102.16
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ThCd4
K
2.00 · 28.6%
Th
1.00 · 14.3%
Cd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.0937
eV/atom
Corrected total energy
-13.9770
eV
Raw total energy
-13.9770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.5634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

K2Cd3 ThCd2 K

Computed at

2025-05-02 10:54:45

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: agm035543784).

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 agm035543784
data_agm035543784
_cell_length_a     5.04857
_cell_length_b     5.04857
_cell_length_c     12.13847
_cell_angle_alpha  77.83755
_cell_angle_beta   102.16245
_cell_angle_gamma  119.94656
_cell_volume       260.02183
_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 0.88421 0.11579 0.65646 1.00000
  K2 K 0.11579 0.88421 0.34354 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.61897 0.38103 0.85946 1.00000
  Cd2 Cd 0.71457 0.28543 0.14097 1.00000
  Cd3 Cd 0.28543 0.71457 0.85903 1.00000
  Cd4 Cd 0.38103 0.61897 0.14054 1.00000
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