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Li6Hg2O

Alexandria ALEX

Alex-ID: agm005776645 · Space group: Fm-3m (#225)

Basic Information

Formula
Li6Hg2O
Alex-ID
agm005776645
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
289.39
ų
Cell a
5.9107
Å
Cell b
5.9070
Å
Cell c
8.2885
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Hg2O
Li
12.00 · 66.7%
Hg
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.8330
eV/atom
Corrected total energy
-49.3195
eV
Raw total energy
-47.9150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.5062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Li2Hg Li2O

Computed at

2023-07-08 13:05:52.010000

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: agm005776645).

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 agm005776645
data_agm005776645
_cell_length_a     5.91067
_cell_length_b     5.90704
_cell_length_c     8.28849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.02322
_cell_angle_gamma  90.00000
_cell_volume       289.38912
_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 0.99984 0.00004 0.27020 1.00000
  Li2 Li 0.77273 0.77236 0.49994 1.00000
  Li3 Li 0.72743 0.72751 0.00006 1.00000
  Li4 Li 0.77257 0.22751 0.49994 1.00000
  Li5 Li 0.72727 0.27236 0.00006 1.00000
  Li6 Li 0.50016 0.50004 0.22980 1.00000
  Li7 Li 0.00016 0.99996 0.72980 1.00000
  Li8 Li 0.22727 0.22764 0.50006 1.00000
  Li9 Li 0.27257 0.27249 0.99994 1.00000
  Li10 Li 0.22743 0.77249 0.50006 1.00000
  Li11 Li 0.27273 0.72764 0.99994 1.00000
  Li12 Li 0.49984 0.49996 0.77020 1.00000
  Hg1 Hg 0.99975 0.49998 0.75023 1.00000
  Hg2 Hg 0.50025 0.99998 0.74977 1.00000
  Hg3 Hg 0.49975 0.00002 0.25023 1.00000
  Hg4 Hg 0.00025 0.50002 0.24977 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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