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Ba3TiF12

Alexandria ALEX

Alex-ID: agm005249128 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3TiF12
Alex-ID
agm005249128
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
406.68
ų
Cell a
7.9955
Å
Cell b
7.9955
Å
Cell c
6.7175
Å
α angle
89.82
°
β angle
89.82
°
γ angle
108.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3TiF12
Ba
3.00 · 18.8%
Ti
1.00 · 6.3%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2414
eV/atom
Formation energy
-3.3807
eV/atom
Corrected total energy
-84.8017
eV
Raw total energy
-84.8017
eV

Electronic Structure

Indirect band gap
0.7803
eV
Direct band gap
0.7882
eV
DOS at Fermi level
-0.4930
Total magnetisation
2.0073
μB

Additional Information

Prototype ID

AB3C12_43_spg12

Decomposition

BaF6 BaTiF6 BaF2

Computed at

2023-05-07 03:03:13.688379

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: agm005249128).

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 agm005249128
data_agm005249128
_cell_length_a     7.99546
_cell_length_b     7.99546
_cell_length_c     6.71753
_cell_angle_alpha  89.81620
_cell_angle_beta   89.81620
_cell_angle_gamma  108.73214
_cell_volume       406.68087
_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 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  F1 F 0.32381 0.67509 0.14951 1.00000
  F2 F 0.67619 0.32491 0.85049 1.00000
  F3 F 0.21694 0.03539 0.18109 1.00000
  F4 F 0.32491 0.67619 0.85049 1.00000
  F5 F 0.78306 0.96461 0.81891 1.00000
  F6 F 0.67509 0.32381 0.14951 1.00000
  F7 F 0.03556 0.21722 0.81819 1.00000
  F8 F 0.96461 0.78306 0.81891 1.00000
  F9 F 0.96444 0.78278 0.18181 1.00000
  F10 F 0.03539 0.21694 0.18109 1.00000
  F11 F 0.78278 0.96444 0.18181 1.00000
  F12 F 0.21722 0.03556 0.81819 1.00000
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