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LiHgIrF6

Alexandria ALEX

Alex-ID: agm005087600 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
LiHgIrF6
Alex-ID
agm005087600
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
251.65
ų
Cell a
5.3223
Å
Cell b
5.3223
Å
Cell c
10.2582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHgIrF6
Li
2.00 · 11.1%
Hg
2.00 · 11.1%
Ir
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-2.0322
eV/atom
Corrected total energy
-75.8983
eV
Raw total energy
-75.8983
eV

Electronic Structure

Indirect band gap
0.3184
eV
Direct band gap
0.3184
eV
DOS at Fermi level
4.3460
Total magnetisation
0.2426
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Hg2IrF6 Li2IrF6

Computed at

2022-08-07 22:04:01.624116

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: agm005087600).

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 agm005087600
data_agm005087600
_cell_length_a     5.32232
_cell_length_b     5.32232
_cell_length_c     10.25820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       251.65436
_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
  Li1 Li 0.33333 0.66667 0.25000 1.00000
  Li2 Li 0.66667 0.33333 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.25000 1.00000
  Ir2 Ir 0.33333 0.66667 0.75000 1.00000
  F1 F 0.64353 0.63684 0.14108 1.00000
  F2 F 0.99331 0.35647 0.14108 1.00000
  F3 F 0.35647 0.99331 0.64108 1.00000
  F4 F 0.00669 0.64353 0.85892 1.00000
  F5 F 0.36316 0.35647 0.35892 1.00000
  F6 F 0.99331 0.63684 0.35892 1.00000
  F7 F 0.63684 0.99331 0.85892 1.00000
  F8 F 0.64353 0.00669 0.35892 1.00000
  F9 F 0.00669 0.36316 0.64108 1.00000
  F10 F 0.36316 0.00669 0.14108 1.00000
  F11 F 0.63684 0.64353 0.64108 1.00000
  F12 F 0.35647 0.36316 0.85892 1.00000
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