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BaNaCoF6

Alexandria ALEX

Alex-ID: agm005072142 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
BaNaCoF6
Alex-ID
agm005072142
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
292.29
ų
Cell a
5.6127
Å
Cell b
5.6127
Å
Cell c
10.7137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaCoF6
Ba
2.00 · 11.1%
Na
2.00 · 11.1%
Co
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-3.0456
eV/atom
Corrected total energy
-92.5983
eV
Raw total energy
-88.8503
eV

Electronic Structure

Indirect band gap
2.7155
eV
Direct band gap
2.7350
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1874
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ba3Na2Co4F20 Na3CoF6 BaF2

Computed at

2022-08-07 07:13:15.653709

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: agm005072142).

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 agm005072142
data_agm005072142
_cell_length_a     5.61270
_cell_length_b     5.61270
_cell_length_c     10.71368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       292.28917
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.33333 0.66667 0.25000 1.00000
  Na2 Na 0.66667 0.33333 0.75000 1.00000
  Co1 Co 0.66667 0.33333 0.25000 1.00000
  Co2 Co 0.33333 0.66667 0.75000 1.00000
  F1 F 0.65853 0.60227 0.14914 1.00000
  F2 F 0.94374 0.34147 0.14914 1.00000
  F3 F 0.34147 0.94374 0.64914 1.00000
  F4 F 0.05626 0.65853 0.85086 1.00000
  F5 F 0.39773 0.34147 0.35086 1.00000
  F6 F 0.94374 0.60227 0.35086 1.00000
  F7 F 0.60227 0.94374 0.85086 1.00000
  F8 F 0.65853 0.05626 0.35086 1.00000
  F9 F 0.05626 0.39773 0.64914 1.00000
  F10 F 0.39773 0.05626 0.14914 1.00000
  F11 F 0.60227 0.65853 0.64914 1.00000
  F12 F 0.34147 0.39773 0.85086 1.00000
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