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K8TeI4

Alexandria ALEX

Alex-ID: agm097948133 · Space group: P1 (#1)

Basic Information

Formula
K8TeI4
Alex-ID
agm097948133
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
787.89
ų
Cell a
5.1514
Å
Cell b
13.7724
Å
Cell c
13.1226
Å
α angle
122.18
°
β angle
89.03
°
γ angle
90.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8TeI4
K
8.00 · 61.5%
Te
1.00 · 7.7%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-1.0402
eV/atom
Corrected total energy
-31.6816
eV
Raw total energy
-31.6816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5019
eV
DOS at Fermi level
2.3193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1275_spg1

Decomposition

K2Te K KI

Computed at

2025-06-16 07:57:20

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: agm097948133).

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 agm097948133
data_agm097948133
_cell_length_a     5.15143
_cell_length_b     13.77240
_cell_length_c     13.12263
_cell_angle_alpha  122.17541
_cell_angle_beta   89.02609
_cell_angle_gamma  90.91224
_cell_volume       787.89398
_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 0.30058 0.73447 0.18653 1.00000
  K2 K 0.31760 0.20815 0.15031 1.00000
  K3 K 0.30220 0.31569 0.55603 1.00000
  K4 K 0.32168 0.93663 0.80875 1.00000
  K5 K 0.80637 0.03586 0.26386 1.00000
  K6 K 0.80950 0.62840 0.43764 1.00000
  K7 K 0.80900 0.72684 0.90302 1.00000
  K8 K 0.79230 0.34708 0.87084 1.00000
  Te1 Te 0.30966 0.91408 0.06927 1.00000
  I1 I 0.82538 0.14557 0.94156 1.00000
  I2 I 0.30001 0.51579 0.86796 1.00000
  I3 I 0.81228 0.34119 0.37529 1.00000
  I4 I 0.79343 0.15024 0.56893 1.00000
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