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K2Hf(BiSe3)2

Alexandria ALEX

Alex-ID: agm034371102 · Space group: C2/m (#12)

Basic Information

Formula
K2Hf(BiSe3)2
Alex-ID
agm034371102
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.60
ų
Cell a
7.1741
Å
Cell b
7.1741
Å
Cell c
8.2591
Å
α angle
81.00
°
β angle
99.00
°
γ angle
60.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hf(BiSe3)2
K
2.00 · 18.2%
Hf
1.00 · 9.1%
Bi
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9593
eV/atom
Corrected total energy
-51.4162
eV
Raw total energy
-51.4162
eV

Electronic Structure

Indirect band gap
1.6244
eV
Direct band gap
1.7096
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

K3HfBi3Se8 HfSe2

Computed at

2024-12-08 13:29:03

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: agm034371102).

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 agm034371102
data_agm034371102
_cell_length_a     7.17413
_cell_length_b     7.17413
_cell_length_c     8.25907
_cell_angle_alpha  80.99962
_cell_angle_beta   99.00038
_cell_angle_gamma  60.72896
_cell_volume       352.59961
_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 0.82660 0.82660 0.50000 1.00000
  K2 K 0.17340 0.17340 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33146 0.33146 0.00000 1.00000
  Bi2 Bi 0.66854 0.66854 0.00000 1.00000
  Se1 Se 0.23303 0.76697 0.80057 1.00000
  Se2 Se 0.61972 0.07264 0.79832 1.00000
  Se3 Se 0.76697 0.23303 0.19943 1.00000
  Se4 Se 0.92736 0.38028 0.79832 1.00000
  Se5 Se 0.38028 0.92736 0.20168 1.00000
  Se6 Se 0.07264 0.61972 0.20168 1.00000
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