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KIn(TeMo)6

Alexandria ALEX

Alex-ID: agm005232502 · Space group: P-6 (#174)

Basic Information

Formula
KIn(TeMo)6
Alex-ID
agm005232502
Elements
4
Sites
14
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
377.34
ų
Cell a
4.6188
Å
Cell b
9.7123
Å
Cell c
9.7118
Å
α angle
60.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn(TeMo)6
K
1.00 · 7.1%
In
1.00 · 7.1%
Te
6.00 · 42.9%
Mo
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.3634
eV/atom
Corrected total energy
-92.7956
eV
Raw total energy
-92.7956
eV

Electronic Structure

Indirect band gap
0.0621
eV
Direct band gap
0.0745
eV
DOS at Fermi level
3.1308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D6_7_spg174

Decomposition

K(TeMo)3 In(TeMo)3

Computed at

2023-05-06 15:49:06.644704

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: agm005232502).

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 agm005232502
data_agm005232502
_cell_length_a     4.61877
_cell_length_b     9.71231
_cell_length_c     9.71184
_cell_angle_alpha  60.01255
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.34284
_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 0.00000 0.33336 0.33324 1.00000
  In1 In 0.50000 0.66626 0.66702 1.00000
  Te1 Te 0.00000 0.36437 0.69762 1.00000
  Te2 Te 0.00000 0.69764 0.93800 1.00000
  Te3 Te 0.00000 0.93810 0.36427 1.00000
  Te4 Te 0.50000 0.63919 0.30715 1.00000
  Te5 Te 0.50000 0.30729 0.05362 1.00000
  Te6 Te 0.50000 0.05365 0.63918 1.00000
  Mo1 Mo 0.00000 0.02734 0.82961 1.00000
  Mo2 Mo 0.00000 0.82964 0.14303 1.00000
  Mo3 Mo 0.00000 0.14307 0.02733 1.00000
  Mo4 Mo 0.50000 0.97311 0.16993 1.00000
  Mo5 Mo 0.50000 0.16997 0.85699 1.00000
  Mo6 Mo 0.50000 0.85703 0.97303 1.00000
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