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KBiMoF6

Alexandria ALEX

Alex-ID: agm005097486 · Space group: P1 (#1)

Basic Information

Formula
KBiMoF6
Alex-ID
agm005097486
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.81
ų
Cell a
6.1036
Å
Cell b
6.0616
Å
Cell c
4.7126
Å
α angle
82.82
°
β angle
91.14
°
γ angle
61.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBiMoF6
K
1.00 · 11.1%
Bi
1.00 · 11.1%
Mo
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-2.6468
eV/atom
Corrected total energy
-48.1583
eV
Raw total energy
-44.6273
eV

Electronic Structure

Indirect band gap
0.5932
eV
Direct band gap
0.9792
eV
DOS at Fermi level
-0.1009
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

ABCD6_329_spg1

Decomposition

KBi3F10 K2MoF5 Bi MoF3

Computed at

2022-12-15 07:09:40.463694

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: agm005097486).

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 agm005097486
data_agm005097486
_cell_length_a     6.10360
_cell_length_b     6.06161
_cell_length_c     4.71259
_cell_angle_alpha  82.81561
_cell_angle_beta   91.14404
_cell_angle_gamma  61.79022
_cell_volume       151.81421
_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 0.01982 0.97744 0.11129 1.00000
  Bi1 Bi 0.37826 0.28074 0.65719 1.00000
  Mo1 Mo 0.66523 0.68045 0.45999 1.00000
  F1 F 0.01340 0.41659 0.33073 1.00000
  F2 F 0.32389 0.92321 0.62760 1.00000
  F3 F 0.70074 0.39050 0.78506 1.00000
  F4 F 0.89826 0.79921 0.63574 1.00000
  F5 F 0.42552 0.55684 0.28733 1.00000
  F6 F 0.57465 0.97507 0.10497 1.00000
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