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K5BiH2

Alexandria ALEX

Alex-ID: agm007275532 · Space group: Cmcm (#63)

Basic Information

Formula
K5BiH2
Alex-ID
agm007275532
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
557.71
ų
Cell a
7.2092
Å
Cell b
7.2092
Å
Cell c
14.1677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5BiH2
K
10.00 · 62.5%
Bi
2.00 · 12.5%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.2792
eV/atom
Corrected total energy
-36.2107
eV
Raw total energy
-36.2107
eV

Electronic Structure

Indirect band gap
0.8368
eV
Direct band gap
0.8584
eV
DOS at Fermi level
-0.1891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_490_spg63

Decomposition

K3Bi KH

Computed at

2024-03-15 15:25:39.423391

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: agm007275532).

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 agm007275532
data_agm007275532
_cell_length_a     7.20916
_cell_length_b     7.20916
_cell_length_c     14.16768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.76159
_cell_volume       557.71471
_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 0.54193 0.45807 0.87962 1.00000
  K2 K 0.54193 0.45807 0.62038 1.00000
  K3 K 0.15554 0.84446 0.46194 1.00000
  K4 K 0.15554 0.84446 0.03806 1.00000
  K5 K 0.71094 0.28906 0.25000 1.00000
  K6 K 0.28906 0.71094 0.75000 1.00000
  K7 K 0.84446 0.15554 0.53806 1.00000
  K8 K 0.84446 0.15554 0.96194 1.00000
  K9 K 0.45807 0.54193 0.12038 1.00000
  K10 K 0.45807 0.54193 0.37962 1.00000
  Bi1 Bi 0.00681 0.99319 0.75000 1.00000
  Bi2 Bi 0.99319 0.00681 0.25000 1.00000
  H1 H 0.65531 0.34469 0.46093 1.00000
  H2 H 0.65531 0.34469 0.03907 1.00000
  H3 H 0.34469 0.65531 0.53907 1.00000
  H4 H 0.34469 0.65531 0.96093 1.00000
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