Navigation

HEAS Data Platform · Materials Science Database

Ba2Li3UF12

Alexandria ALEX

Alex-ID: agm004497828 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Li3UF12
Alex-ID
agm004497828
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.88
ų
Cell a
7.1941
Å
Cell b
7.1941
Å
Cell c
7.1941
Å
α angle
57.30
°
β angle
57.30
°
γ angle
57.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li3UF12
Ba
2.00 · 11.1%
Li
3.00 · 16.7%
U
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
-3.6056
eV/atom
Corrected total energy
-102.8233
eV
Raw total energy
-102.8233
eV

Electronic Structure

Indirect band gap
0.4493
eV
Direct band gap
0.4515
eV
DOS at Fermi level
0.7966
Total magnetisation
1.0017
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

LiUF6 LiF BaF2

Computed at

2022-06-20 04:39:28.208838

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: agm004497828).

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 agm004497828
data_agm004497828
_cell_length_a     7.19411
_cell_length_b     7.19411
_cell_length_c     7.19411
_cell_angle_alpha  57.29535
_cell_angle_beta   57.29535
_cell_angle_gamma  57.29535
_cell_volume       246.88451
_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 0.59942 0.59942 0.59942 1.00000
  Ba2 Ba 0.40058 0.40058 0.40058 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
  U1 U 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25930 0.25930 0.86078 1.00000
  F2 F 0.85716 0.85716 0.39219 1.00000
  F3 F 0.39219 0.85716 0.85716 1.00000
  F4 F 0.86078 0.25930 0.25930 1.00000
  F5 F 0.85716 0.39219 0.85716 1.00000
  F6 F 0.25930 0.86078 0.25930 1.00000
  F7 F 0.74070 0.74070 0.13922 1.00000
  F8 F 0.14284 0.14284 0.60781 1.00000
  F9 F 0.60781 0.14284 0.14284 1.00000
  F10 F 0.13922 0.74070 0.74070 1.00000
  F11 F 0.14284 0.60781 0.14284 1.00000
  F12 F 0.74070 0.13922 0.74070 1.00000
Get direct link