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K3Th2InTe6

Alexandria ALEX

Alex-ID: agm004614840 · Space group: C2/m (#12)

Basic Information

Formula
K3Th2InTe6
Alex-ID
agm004614840
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.14
ų
Cell a
4.6596
Å
Cell b
9.9611
Å
Cell c
10.7725
Å
α angle
103.91
°
β angle
102.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Th2InTe6
K
3.00 · 25.0%
Th
2.00 · 16.7%
In
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-1.0875
eV/atom
Corrected total energy
-52.8210
eV
Raw total energy
-52.8210
eV

Electronic Structure

Indirect band gap
0.6646
eV
Direct band gap
0.8329
eV
DOS at Fermi level
-0.1486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

K2ThTe3 ThTe2 In InTe

Computed at

2022-06-27 13:46:02.503692

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: agm004614840).

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 agm004614840
data_agm004614840
_cell_length_a     4.65958
_cell_length_b     9.96115
_cell_length_c     10.77252
_cell_angle_alpha  103.91143
_cell_angle_beta   102.49016
_cell_angle_gamma  90.00000
_cell_volume       473.13841
_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 0.50000 0.00000 1.00000
  K2 K 0.84445 0.16144 0.68890 1.00000
  K3 K 0.15555 0.83856 0.31110 1.00000
  Th1 Th 0.83601 0.66732 0.67202 1.00000
  Th2 Th 0.16399 0.33268 0.32798 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.32980 0.87594 0.65961 1.00000
  Te2 Te 0.67627 0.56147 0.35255 1.00000
  Te3 Te 0.67020 0.12406 0.34039 1.00000
  Te4 Te 0.01780 0.25276 0.03560 1.00000
  Te5 Te 0.98220 0.74724 0.96440 1.00000
  Te6 Te 0.32373 0.43853 0.64745 1.00000
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