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Ba6Cr2Co(BrF2)6

Alexandria ALEX

Alex-ID: agm010920122 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ba6Cr2Co(BrF2)6
Alex-ID
agm010920122
Elements
5
Sites
27
Space group
P-3 (#147)
Crystal system
trigonal
Volume
569.01
ų
Cell a
10.3908
Å
Cell b
10.3908
Å
Cell c
6.0854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Cr2Co(BrF2)6
Ba
6.00 · 22.2%
Cr
2.00 · 7.4%
Co
1.00 · 3.7%
Br
6.00 · 22.2%
F
12.00 · 44.4%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-2.9776
eV/atom
Corrected total energy
-145.3859
eV
Raw total energy
-139.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8311
Total magnetisation
9.9214
μB

Additional Information

Prototype ID

AB2C6D6E12_7_spg147

Decomposition

Ba7Cr7F34 CrBr3 BaBrF Co2Br3F Co

Computed at

2024-11-01 19:47:07.046980

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: agm010920122).

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 agm010920122
data_agm010920122
_cell_length_a     10.39079
_cell_length_b     10.39079
_cell_length_c     6.08542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       569.00762
_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 0.40613 0.08580 0.74667 1.00000
  Ba2 Ba 0.67967 0.59387 0.74667 1.00000
  Ba3 Ba 0.91420 0.32033 0.74667 1.00000
  Ba4 Ba 0.59387 0.91420 0.25333 1.00000
  Ba5 Ba 0.32033 0.40613 0.25333 1.00000
  Ba6 Ba 0.08580 0.67967 0.25333 1.00000
  Cr1 Cr 0.66667 0.33333 0.25369 1.00000
  Cr2 Cr 0.33333 0.66667 0.74631 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.23632 0.04758 0.23866 1.00000
  Br2 Br 0.81126 0.76368 0.23866 1.00000
  Br3 Br 0.95242 0.18874 0.23866 1.00000
  Br4 Br 0.76368 0.95242 0.76134 1.00000
  Br5 Br 0.18874 0.23632 0.76134 1.00000
  Br6 Br 0.04758 0.81126 0.76134 1.00000
  F1 F 0.53721 0.37438 0.03009 1.00000
  F2 F 0.83717 0.46279 0.03009 1.00000
  F3 F 0.62562 0.16283 0.03009 1.00000
  F4 F 0.47667 0.64578 0.51408 1.00000
  F5 F 0.16911 0.52333 0.51408 1.00000
  F6 F 0.35422 0.83089 0.51408 1.00000
  F7 F 0.46279 0.62562 0.96991 1.00000
  F8 F 0.16283 0.53721 0.96991 1.00000
  F9 F 0.37438 0.83717 0.96991 1.00000
  F10 F 0.52333 0.35422 0.48592 1.00000
  F11 F 0.83089 0.47667 0.48592 1.00000
  F12 F 0.64578 0.16911 0.48592 1.00000
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