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K2BaCoF8

Alexandria ALEX

Alex-ID: agm004891925 · Space group: P2/m (#10)

Basic Information

Formula
K2BaCoF8
Alex-ID
agm004891925
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.09
ų
Cell a
4.5437
Å
Cell b
5.9890
Å
Cell c
7.7713
Å
α angle
89.99
°
β angle
89.99
°
γ angle
96.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaCoF8
K
2.00 · 16.7%
Ba
1.00 · 8.3%
Co
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-2.8715
eV/atom
Corrected total energy
-57.0729
eV
Raw total energy
-55.1989
eV

Electronic Structure

Indirect band gap
1.1102
eV
Direct band gap
1.1123
eV
DOS at Fermi level
-0.0139
Total magnetisation
0.9976
μB

Additional Information

Prototype ID

ABC2D8_392_spg10

Decomposition

K2CoF6 BaF2

Computed at

2022-12-20 06:52:14.786651

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: agm004891925).

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 agm004891925
data_agm004891925
_cell_length_a     4.54374
_cell_length_b     5.98899
_cell_length_c     7.77127
_cell_angle_alpha  89.99126
_cell_angle_beta   89.98905
_cell_angle_gamma  96.56924
_cell_volume       210.08632
_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 0.49984 0.49991 0.76814 1.00000
  K2 K 0.50016 0.50009 0.23186 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  F1 F 0.10755 0.81630 0.17321 1.00000
  F2 F 0.65464 0.82542 0.99987 1.00000
  F3 F 0.89212 0.18346 0.17321 1.00000
  F4 F 0.89245 0.18370 0.82679 1.00000
  F5 F 0.34536 0.17458 0.00013 1.00000
  F6 F 0.10788 0.81654 0.82679 1.00000
  F7 F 0.47619 0.75447 0.50000 1.00000
  F8 F 0.52381 0.24553 0.50000 1.00000
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