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K3Sm2ThTe6

Alexandria ALEX

Alex-ID: agm004615656 · Space group: C2/m (#12)

Basic Information

Formula
K3Sm2ThTe6
Alex-ID
agm004615656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.70
ų
Cell a
7.8545
Å
Cell b
7.8545
Å
Cell c
8.7251
Å
α angle
98.62
°
β angle
98.62
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sm2ThTe6
K
3.00 · 25.0%
Sm
2.00 · 16.7%
Th
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.3318
eV/atom
Corrected total energy
-55.0081
eV
Raw total energy
-55.0081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7471
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K2ThTe3 KSmTe2 ThTe

Computed at

2022-06-27 14:24:53.945478

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: agm004615656).

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 agm004615656
data_agm004615656
_cell_length_a     7.85446
_cell_length_b     7.85446
_cell_length_c     8.72510
_cell_angle_alpha  98.62093
_cell_angle_beta   98.62093
_cell_angle_gamma  120.00340
_cell_volume       444.70004
_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 0.16750 0.83250 0.50000 1.00000
  K2 K 0.83250 0.16750 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33352 0.66648 0.00000 1.00000
  Sm2 Sm 0.66648 0.33352 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92821 0.59622 0.78442 1.00000
  Te2 Te 0.74016 0.74016 0.21587 1.00000
  Te3 Te 0.07179 0.40378 0.21558 1.00000
  Te4 Te 0.59622 0.92821 0.78442 1.00000
  Te5 Te 0.25984 0.25984 0.78413 1.00000
  Te6 Te 0.40378 0.07179 0.21558 1.00000
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