Ba6MgMn2(BrF2)6

Alexandria ALEX

Alex-ID: agm010920181 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Ba6MgMn2(BrF2)6

Alex-ID

agm010920181

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

575.15

Å³

Cell a

10.4369

Cell b

10.4369

Cell c

6.0969

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6MgMn2(BrF2)6

6.00 · 22.2%

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

12.00 · 44.4%

Energy & Stability

Energy above hull

0.0604

eV/atom

Formation energy

-3.1914

eV/atom

Corrected total energy

-144.7214

Raw total energy

-141.3597

Electronic Structure

Indirect band gap

4.4776

Direct band gap

4.4776

DOS at Fermi level

0.0000

Total magnetisation

10.0400

μB

Additional Information

Prototype ID

AB2C6D6E12_7_spg147

Decomposition

MgF2 BaBrF MnF2

Computed at

2025-03-01 01:38:32

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: agm010920181).

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 agm010920181
data_agm010920181
_cell_length_a     10.43686
_cell_length_b     10.43686
_cell_length_c     6.09692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       575.15001
_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 0.41287 0.08939 0.74897 1.00000
  Ba2 Ba 0.67652 0.58713 0.74897 1.00000
  Ba3 Ba 0.91061 0.32348 0.74897 1.00000
  Ba4 Ba 0.58713 0.91061 0.25103 1.00000
  Ba5 Ba 0.32348 0.41287 0.25103 1.00000
  Ba6 Ba 0.08939 0.67652 0.25103 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.24918 1.00000
  Mn2 Mn 0.33333 0.66667 0.75082 1.00000
  Br1 Br 0.23420 0.04864 0.24142 1.00000
  Br2 Br 0.81444 0.76580 0.24142 1.00000
  Br3 Br 0.95136 0.18556 0.24142 1.00000
  Br4 Br 0.76580 0.95136 0.75858 1.00000
  Br5 Br 0.18556 0.23420 0.75858 1.00000
  Br6 Br 0.04864 0.81444 0.75858 1.00000
  F1 F 0.52497 0.36353 0.01774 1.00000
  F2 F 0.83856 0.47503 0.01774 1.00000
  F3 F 0.63647 0.16144 0.01774 1.00000
  F4 F 0.47800 0.64035 0.51676 1.00000
  F5 F 0.16234 0.52200 0.51676 1.00000
  F6 F 0.35965 0.83766 0.51676 1.00000
  F7 F 0.47503 0.63647 0.98226 1.00000
  F8 F 0.16144 0.52497 0.98226 1.00000
  F9 F 0.36353 0.83856 0.98226 1.00000
  F10 F 0.52200 0.35965 0.48324 1.00000
  F11 F 0.83766 0.47800 0.48324 1.00000
  F12 F 0.64035 0.16234 0.48324 1.00000

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