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K4TeF10

Alexandria ALEX

Alex-ID: agm005995735 · Space group: I4/m (#87)

Basic Information

Formula
K4TeF10
Alex-ID
agm005995735
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
273.33
ų
Cell a
6.2292
Å
Cell b
7.3199
Å
Cell c
7.3199
Å
α angle
79.57
°
β angle
64.82
°
γ angle
64.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TeF10
K
4.00 · 26.7%
Te
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-2.6304
eV/atom
Corrected total energy
-61.2125
eV
Raw total energy
-61.2125
eV

Electronic Structure

Indirect band gap
0.1613
eV
Direct band gap
0.1629
eV
DOS at Fermi level
2.8237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

KTeF7 KF

Computed at

2023-08-09 14:38:05.369800

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: agm005995735).

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 agm005995735
data_agm005995735
_cell_length_a     6.22916
_cell_length_b     7.31985
_cell_length_c     7.31985
_cell_angle_alpha  79.56920
_cell_angle_beta   64.81785
_cell_angle_gamma  64.81786
_cell_volume       273.33335
_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 0.41082 0.77740 0.40096 1.00000
  K2 K 0.81178 0.59904 0.77740 1.00000
  K3 K 0.18822 0.40096 0.22260 1.00000
  K4 K 0.58918 0.22260 0.59904 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.71899 0.24244 0.94446 1.00000
  F3 F 0.03857 0.05554 0.24244 1.00000
  F4 F 0.33655 0.94446 0.75756 1.00000
  F5 F 0.90589 0.75756 0.05554 1.00000
  F6 F 0.28101 0.75756 0.05554 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.09411 0.24244 0.94446 1.00000
  F9 F 0.66345 0.05554 0.24244 1.00000
  F10 F 0.96143 0.94446 0.75756 1.00000
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