K4Bi2PbF14

Alexandria ALEX

Alex-ID: agm020043422 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Bi2PbF14

Alex-ID

agm020043422

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

379.33

Å³

Cell a

6.7002

Cell b

7.7272

Cell c

7.9772

α angle

92.25

β angle

90.83

γ angle

113.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Bi2PbF14

4.00 · 19.0%

2.00 · 9.5%

1.00 · 4.8%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0194

eV/atom

Formation energy

-2.8305

eV/atom

Corrected total energy

-95.2065

Raw total energy

-95.2065

Electronic Structure

Indirect band gap

2.2431

Direct band gap

2.2431

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D14_14_spg2

Decomposition

KBiF4 K2PbF6

Computed at

2024-12-10 18:41:45

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: agm020043422).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020043422
data_agm020043422
_cell_length_a     6.70021
_cell_length_b     7.72723
_cell_length_c     7.97720
_cell_angle_alpha  92.24784
_cell_angle_beta   90.83397
_cell_angle_gamma  113.12677
_cell_volume       379.32774
_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 0.27777 0.53981 0.14605 1.00000
  K2 K 0.85185 0.70969 0.40779 1.00000
  K3 K 0.72223 0.46019 0.85395 1.00000
  K4 K 0.14815 0.29031 0.59221 1.00000
  Bi1 Bi 0.40831 0.82209 0.67898 1.00000
  Bi2 Bi 0.59169 0.17791 0.32102 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.93244 0.35973 0.33432 1.00000
  F2 F 0.28741 0.06799 0.85947 1.00000
  F3 F 0.42939 0.65305 0.46866 1.00000
  F4 F 0.71259 0.93201 0.14053 1.00000
  F5 F 0.96700 0.24574 0.92400 1.00000
  F6 F 0.28004 0.95835 0.47764 1.00000
  F7 F 0.03300 0.75426 0.07600 1.00000
  F8 F 0.80977 0.85306 0.78846 1.00000
  F9 F 0.06756 0.64027 0.66568 1.00000
  F10 F 0.19023 0.14694 0.21154 1.00000
  F11 F 0.39597 0.57608 0.82561 1.00000
  F12 F 0.60403 0.42392 0.17439 1.00000
  F13 F 0.71996 0.04165 0.52236 1.00000
  F14 F 0.57061 0.34695 0.53134 1.00000

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