Navigation

HEAS Data Platform · Materials Science Database

Ba2CoF6

Alexandria ALEX

Alex-ID: agm088189697 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba2CoF6
Alex-ID
agm088189697
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
278.59
ų
Cell a
5.9535
Å
Cell b
4.5094
Å
Cell c
11.9682
Å
α angle
90.00
°
β angle
119.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CoF6
Ba
4.00 · 22.2%
Co
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-3.5609
eV/atom
Corrected total energy
-103.0808
eV
Raw total energy
-99.3328
eV

Electronic Structure

Indirect band gap
3.2854
eV
Direct band gap
3.2994
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_482_spg14

Decomposition

BaCo2F6 BaF2

Computed at

2025-03-15 04:21:16

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: agm088189697).

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 agm088189697
data_agm088189697
_cell_length_a     5.95349
_cell_length_b     4.50938
_cell_length_c     11.96824
_cell_angle_alpha  90.00000
_cell_angle_beta   119.88162
_cell_angle_gamma  90.00000
_cell_volume       278.59045
_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
  Ba1 Ba 0.66550 0.73811 0.16596 1.00000
  Ba2 Ba 0.33450 0.26189 0.83404 1.00000
  Ba3 Ba 0.33450 0.23811 0.33404 1.00000
  Ba4 Ba 0.66550 0.76189 0.66596 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  F1 F 0.34473 0.27184 0.60805 1.00000
  F2 F 0.65527 0.72816 0.39195 1.00000
  F3 F 0.65527 0.77184 0.89195 1.00000
  F4 F 0.34473 0.22816 0.10805 1.00000
  F5 F 0.87179 0.26406 0.32942 1.00000
  F6 F 0.12821 0.73594 0.67058 1.00000
  F7 F 0.12821 0.76406 0.17058 1.00000
  F8 F 0.87179 0.23594 0.82942 1.00000
  F9 F 0.21420 0.72947 0.43444 1.00000
  F10 F 0.78580 0.27053 0.56556 1.00000
  F11 F 0.78580 0.22947 0.06556 1.00000
  F12 F 0.21420 0.77053 0.93444 1.00000
Get direct link