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Ba3MnF12

Alexandria ALEX

Alex-ID: agm005274807 · Space group: C2/m (#12)

Basic Information

Formula
Ba3MnF12
Alex-ID
agm005274807
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.70
ų
Cell a
8.1651
Å
Cell b
8.6304
Å
Cell c
8.3698
Å
α angle
121.04
°
β angle
116.05
°
γ angle
31.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3MnF12
Ba
3.00 · 18.8%
Mn
1.00 · 6.3%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
-3.0171
eV/atom
Corrected total energy
-80.2580
eV
Raw total energy
-78.5771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
3.1141
Total magnetisation
7.0004
μB

Additional Information

Prototype ID

AB3C12_44_spg12

Decomposition

BaF6 BaMnF6 BaF2

Computed at

2024-10-20 00:56:49

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: agm005274807).

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 agm005274807
data_agm005274807
_cell_length_a     8.16508
_cell_length_b     8.63036
_cell_length_c     8.36985
_cell_angle_alpha  121.03506
_cell_angle_beta   116.05182
_cell_angle_gamma  31.58613
_cell_volume       264.70452
_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 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.90579 0.34665 0.86080 1.00000
  F2 F 0.09421 0.65335 0.13920 1.00000
  F3 F 0.64809 0.97821 0.40946 1.00000
  F4 F 0.09421 0.51416 0.86080 1.00000
  F5 F 0.35191 0.02179 0.59054 1.00000
  F6 F 0.90579 0.48584 0.13920 1.00000
  F7 F 0.25772 0.77675 0.81492 1.00000
  F8 F 0.35191 0.43125 0.40946 1.00000
  F9 F 0.74228 0.22325 0.18508 1.00000
  F10 F 0.64809 0.56875 0.59054 1.00000
  F11 F 0.74228 0.03817 0.81492 1.00000
  F12 F 0.25772 0.96183 0.18508 1.00000
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