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K2BTe5

Alexandria ALEX

Alex-ID: agm003470147 · Space group: Imm2 (#44)

Basic Information

Formula
K2BTe5
Alex-ID
agm003470147
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
293.49
ų
Cell a
6.8640
Å
Cell b
6.5479
Å
Cell c
8.0710
Å
α angle
113.93
°
β angle
115.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BTe5
K
2.00 · 25.0%
B
1.00 · 12.5%
Te
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3219
eV/atom
Formation energy
-0.1426
eV/atom
Corrected total energy
-25.7313
eV
Raw total energy
-25.7313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_438_spg44

Decomposition

K2Te5 B

Computed at

2022-05-02 14:39:34.809874

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: agm003470147).

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 agm003470147
data_agm003470147
_cell_length_a     6.86397
_cell_length_b     6.54791
_cell_length_c     8.07096
_cell_angle_alpha  113.93441
_cell_angle_beta   115.16321
_cell_angle_gamma  89.99939
_cell_volume       293.49443
_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 0.25413 0.75412 0.50824 1.00000
  K2 K 0.76426 0.26424 0.52853 1.00000
  B1 B 0.93379 0.93387 0.86759 1.00000
  Te1 Te 0.76642 0.23679 0.02981 1.00000
  Te2 Te 0.26338 0.23677 0.02979 1.00000
  Te3 Te 0.76648 0.79304 0.02985 1.00000
  Te4 Te 0.26338 0.79303 0.02984 1.00000
  Te5 Te 0.76517 0.76516 0.53034 1.00000
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