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K8InTe4

Alexandria ALEX

Alex-ID: agm097920940 · Space group: P1 (#1)

Basic Information

Formula
K8InTe4
Alex-ID
agm097920940
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
555.49
ų
Cell a
5.2892
Å
Cell b
10.7023
Å
Cell c
11.5311
Å
α angle
120.80
°
β angle
88.42
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8InTe4
K
8.00 · 61.5%
In
1.00 · 7.7%
Te
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.7955
eV/atom
Corrected total energy
-34.4953
eV
Raw total energy
-34.4953
eV

Electronic Structure

Indirect band gap
0.2331
eV
Direct band gap
0.2549
eV
DOS at Fermi level
1.0137
Total magnetisation
1.0123
μB

Additional Information

Prototype ID

AB4C8_1391_spg1

Decomposition

K2Te In

Computed at

2025-06-16 06:04:49

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: agm097920940).

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 agm097920940
data_agm097920940
_cell_length_a     5.28919
_cell_length_b     10.70233
_cell_length_c     11.53111
_cell_angle_alpha  120.80215
_cell_angle_beta   88.41872
_cell_angle_gamma  97.35821
_cell_volume       555.49235
_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 0.72242 0.91824 0.23515 1.00000
  K2 K 0.77087 0.30140 0.15956 1.00000
  K3 K 0.78186 0.26364 0.65872 1.00000
  K4 K 0.53184 0.77376 0.56128 1.00000
  K5 K 0.35258 0.29317 0.42259 1.00000
  K6 K 0.14875 0.64100 0.24589 1.00000
  K7 K 0.17328 0.64723 0.87188 1.00000
  K8 K 0.25845 0.15985 0.84914 1.00000
  In1 In 0.72997 0.91256 0.89321 1.00000
  Te1 Te 0.22627 0.03872 0.08185 1.00000
  Te2 Te 0.63895 0.51053 0.01177 1.00000
  Te3 Te 0.93318 0.52554 0.51249 1.00000
  Te4 Te 0.23157 0.01436 0.49647 1.00000
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