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BaLiHgF6

Alexandria ALEX

Alex-ID: agm005072085 · Space group: P312 (#149)

Basic Information

Formula
BaLiHgF6
Alex-ID
agm005072085
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
155.33
ų
Cell a
5.6179
Å
Cell b
5.6180
Å
Cell c
5.6854
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiHgF6
Ba
1.00 · 11.1%
Li
1.00 · 11.1%
Hg
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-2.7189
eV/atom
Corrected total energy
-37.1909
eV
Raw total energy
-37.1909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.7018
Total magnetisation
1.0351
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

LiHgF4 BaF2

Computed at

2022-12-16 17:41:05.102096

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: agm005072085).

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 agm005072085
data_agm005072085
_cell_length_a     5.61788
_cell_length_b     5.61797
_cell_length_c     5.68542
_cell_angle_alpha  90.01100
_cell_angle_beta   89.98994
_cell_angle_gamma  59.95703
_cell_volume       155.33065
_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 0.00005 0.00008 0.00000 1.00000
  Li1 Li 0.66660 0.66659 0.49999 1.00000
  Hg1 Hg 0.33335 0.33337 0.49999 1.00000
  F1 F 0.98151 0.37997 0.28655 1.00000
  F2 F 0.37994 0.98158 0.71343 1.00000
  F3 F 0.63812 0.38039 0.71376 1.00000
  F4 F 0.98137 0.63858 0.71355 1.00000
  F5 F 0.38034 0.63811 0.28625 1.00000
  F6 F 0.63848 0.98138 0.28638 1.00000
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