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KHfBi2

Alexandria ALEX

Alex-ID: agm002842979 · Space group: I-42d (#122)

Basic Information

Formula
KHfBi2
Alex-ID
agm002842979
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
425.35
ų
Cell a
7.0438
Å
Cell b
7.0438
Å
Cell c
9.9150
Å
α angle
69.19
°
β angle
69.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHfBi2
K
2.00 · 25.0%
Hf
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4012
eV/atom
Formation energy
0.1236
eV/atom
Corrected total energy
-36.6462
eV
Raw total energy
-36.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Hf2Bi KBi2 KBi

Computed at

2016-03-17 09:08:15

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: agm002842979).

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 agm002842979
data_agm002842979
_cell_length_a     7.04376
_cell_length_b     7.04376
_cell_length_c     9.91496
_cell_angle_alpha  69.19378
_cell_angle_beta   69.19378
_cell_angle_gamma  90.00000
_cell_volume       425.35359
_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 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.85241 0.12500 0.25000 1.00000
  Bi2 Bi 0.89759 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.14759 0.75000 1.00000
  Bi4 Bi 0.87500 0.10241 0.75000 1.00000
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