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K2Hf(BiTe3)2

Alexandria ALEX

Alex-ID: agm033763552 · Space group: C2/m (#12)

Basic Information

Formula
K2Hf(BiTe3)2
Alex-ID
agm033763552
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.36
ų
Cell a
7.6537
Å
Cell b
7.6537
Å
Cell c
8.8551
Å
α angle
81.01
°
β angle
98.99
°
γ angle
60.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hf(BiTe3)2
K
2.00 · 18.2%
Hf
1.00 · 9.1%
Bi
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.6753
eV/atom
Corrected total energy
-46.1976
eV
Raw total energy
-46.1976
eV

Electronic Structure

Indirect band gap
1.3580
eV
Direct band gap
1.4345
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

KBiTe2 HfTe2

Computed at

2024-12-10 23:52:41

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: agm033763552).

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 agm033763552
data_agm033763552
_cell_length_a     7.65366
_cell_length_b     7.65366
_cell_length_c     8.85513
_cell_angle_alpha  81.00939
_cell_angle_beta   98.99061
_cell_angle_gamma  60.53175
_cell_volume       429.35601
_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 0.82639 0.82639 0.00000 1.00000
  K2 K 0.17361 0.17361 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.33007 0.33007 0.50000 1.00000
  Bi2 Bi 0.66993 0.66993 0.50000 1.00000
  Te1 Te 0.23668 0.76332 0.29941 1.00000
  Te2 Te 0.61541 0.07559 0.29626 1.00000
  Te3 Te 0.76332 0.23668 0.70059 1.00000
  Te4 Te 0.92441 0.38459 0.29626 1.00000
  Te5 Te 0.38459 0.92441 0.70374 1.00000
  Te6 Te 0.07559 0.61541 0.70374 1.00000
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