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Ba3SiF12

Alexandria ALEX

Alex-ID: agm005249483 · Space group: C2/m (#12)

Basic Information

Formula
Ba3SiF12
Alex-ID
agm005249483
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.50
ų
Cell a
8.3758
Å
Cell b
8.3758
Å
Cell c
4.6520
Å
α angle
78.16
°
β angle
78.16
°
γ angle
118.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SiF12
Ba
3.00 · 18.8%
Si
1.00 · 6.3%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2954
eV/atom
Formation energy
-3.2587
eV/atom
Corrected total energy
-80.3770
eV
Raw total energy
-80.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.2192
Total magnetisation
2.0008
μB

Additional Information

Prototype ID

AB3C12_44_spg12

Decomposition

BaF6 BaSiF6 BaF2

Computed at

2023-05-07 03:31:28.795586

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: agm005249483).

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 agm005249483
data_agm005249483
_cell_length_a     8.37580
_cell_length_b     8.37580
_cell_length_c     4.65199
_cell_angle_alpha  78.15656
_cell_angle_beta   78.15656
_cell_angle_gamma  118.55727
_cell_volume       262.50136
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  F1 F 0.80252 0.65286 0.97685 1.00000
  F2 F 0.19748 0.34714 0.02315 1.00000
  F3 F 0.39195 0.78229 0.64317 1.00000
  F4 F 0.34714 0.19748 0.02315 1.00000
  F5 F 0.60805 0.21771 0.35683 1.00000
  F6 F 0.65286 0.80252 0.97685 1.00000
  F7 F 0.00778 0.84699 0.27196 1.00000
  F8 F 0.21771 0.60805 0.35683 1.00000
  F9 F 0.99222 0.15301 0.72804 1.00000
  F10 F 0.78229 0.39195 0.64317 1.00000
  F11 F 0.15301 0.99222 0.72804 1.00000
  F12 F 0.84699 0.00778 0.27196 1.00000
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