Navigation

HEAS Data Platform · Materials Science Database

Ba2Li3MgF12

Alexandria ALEX

Alex-ID: agm004497752 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Li3MgF12
Alex-ID
agm004497752
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.46
ų
Cell a
7.0835
Å
Cell b
7.0835
Å
Cell c
7.0835
Å
α angle
59.33
°
β angle
59.33
°
γ angle
59.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li3MgF12
Ba
2.00 · 11.1%
Li
3.00 · 16.7%
Mg
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-3.0123
eV/atom
Corrected total energy
-82.4504
eV
Raw total energy
-82.4503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
14.8133
Total magnetisation
3.0063
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

BaF6 BaMg2F6 LiF BaF2

Computed at

2022-06-20 04:54:45.221768

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: agm004497752).

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 agm004497752
data_agm004497752
_cell_length_a     7.08349
_cell_length_b     7.08349
_cell_length_c     7.08349
_cell_angle_alpha  59.32610
_cell_angle_beta   59.32610
_cell_angle_gamma  59.32610
_cell_volume       247.46381
_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 0.62754 0.62754 0.62754 1.00000
  Ba2 Ba 0.37246 0.37246 0.37246 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.35617 0.35617 0.89016 1.00000
  F2 F 0.90837 0.90837 0.34430 1.00000
  F3 F 0.34430 0.90837 0.90837 1.00000
  F4 F 0.89016 0.35617 0.35617 1.00000
  F5 F 0.90837 0.34430 0.90837 1.00000
  F6 F 0.35617 0.89016 0.35617 1.00000
  F7 F 0.64383 0.64383 0.10984 1.00000
  F8 F 0.09163 0.09163 0.65570 1.00000
  F9 F 0.65570 0.09163 0.09163 1.00000
  F10 F 0.10984 0.64383 0.64383 1.00000
  F11 F 0.09163 0.65570 0.09163 1.00000
  F12 F 0.64383 0.10984 0.64383 1.00000
Get direct link