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K5Te4

Alexandria ALEX

Alex-ID: agm005537151 · Space group: C2/m (#12)

Basic Information

Formula
K5Te4
Alex-ID
agm005537151
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.10
ų
Cell a
5.5062
Å
Cell b
6.5471
Å
Cell c
11.7513
Å
α angle
91.31
°
β angle
76.45
°
γ angle
65.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Te4
K
5.00 · 55.6%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.8614
eV/atom
Corrected total energy
-25.8298
eV
Raw total energy
-25.8298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_105_spg12

Decomposition

KTe K2Te

Computed at

2023-05-28 07:42:15.944816

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: agm005537151).

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 agm005537151
data_agm005537151
_cell_length_a     5.50620
_cell_length_b     6.54708
_cell_length_c     11.75130
_cell_angle_alpha  91.30870
_cell_angle_beta   76.45076
_cell_angle_gamma  65.13331
_cell_volume       370.10344
_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 0.18206 0.00246 0.63341 1.00000
  K2 K 0.81794 0.99754 0.36659 1.00000
  K3 K 0.80632 0.56769 0.81967 1.00000
  K4 K 0.19368 0.43231 0.18033 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.48510 0.16998 0.85983 1.00000
  Te2 Te 0.51490 0.83002 0.14017 1.00000
  Te3 Te 0.48840 0.39946 0.62373 1.00000
  Te4 Te 0.51160 0.60054 0.37627 1.00000
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