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K3BiH

Alexandria ALEX

Alex-ID: agm005752118 · Space group: P2_1/c (#14)

Basic Information

Formula
K3BiH
Alex-ID
agm005752118
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
746.96
ų
Cell a
8.4723
Å
Cell b
9.4128
Å
Cell c
9.4714
Å
α angle
98.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3BiH
K
12.00 · 60.0%
Bi
4.00 · 20.0%
H
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.1679
eV/atom
Corrected total energy
-45.0661
eV
Raw total energy
-45.0661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2524
eV
DOS at Fermi level
8.5183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8068_spg14

Decomposition

KBi K3Bi KH

Computed at

2023-07-07 18:27:57.331216

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: agm005752118).

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 agm005752118
data_agm005752118
_cell_length_a     8.47230
_cell_length_b     9.41283
_cell_length_c     9.47145
_cell_angle_alpha  98.53678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       746.96350
_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 0.99387 0.05216 0.22227 1.00000
  K2 K 0.00613 0.94784 0.77773 1.00000
  K3 K 0.49387 0.44784 0.27773 1.00000
  K4 K 0.50613 0.55216 0.72227 1.00000
  K5 K 0.99438 0.47581 0.29646 1.00000
  K6 K 0.00562 0.52419 0.70354 1.00000
  K7 K 0.49438 0.02419 0.20354 1.00000
  K8 K 0.50562 0.97581 0.79646 1.00000
  K9 K 0.74833 0.18275 0.57568 1.00000
  K10 K 0.25167 0.81725 0.42432 1.00000
  K11 K 0.24833 0.31725 0.92432 1.00000
  K12 K 0.75167 0.68275 0.07568 1.00000
  Bi1 Bi 0.75154 0.78224 0.48537 1.00000
  Bi2 Bi 0.24846 0.21776 0.51463 1.00000
  Bi3 Bi 0.25154 0.71776 0.01463 1.00000
  Bi4 Bi 0.74846 0.28224 0.98537 1.00000
  H1 H 0.51458 0.20858 0.01637 1.00000
  H2 H 0.48542 0.79142 0.98363 1.00000
  H3 H 0.01458 0.29142 0.48363 1.00000
  H4 H 0.98542 0.70858 0.51637 1.00000
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