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K3Te5

Alexandria ALEX

Alex-ID: agm005488505 · Space group: Cmmm (#65)

Basic Information

Formula
K3Te5
Alex-ID
agm005488505
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
264.61
ų
Cell a
7.0954
Å
Cell b
7.0954
Å
Cell c
5.2951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Te5
K
3.00 · 37.5%
Te
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
-0.4134
eV/atom
Corrected total energy
-22.3221
eV
Raw total energy
-22.3221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

K2Te5 K2Te3

Computed at

2023-03-18 23:47:59.974873

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: agm005488505).

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 agm005488505
data_agm005488505
_cell_length_a     7.09545
_cell_length_b     7.09545
_cell_length_c     5.29510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.98198
_cell_volume       264.60657
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.74514 0.25486 0.50000 1.00000
  K3 K 0.25486 0.74514 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.22169 0.22169 0.50000 1.00000
  Te5 Te 0.77831 0.77831 0.50000 1.00000
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