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Li5AcHg7

Alexandria ALEX

Alex-ID: agm003679971 · Space group: Imm2 (#44)

Basic Information

Formula
Li5AcHg7
Alex-ID
agm003679971
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
278.81
ų
Cell a
5.5023
Å
Cell b
7.6324
Å
Cell c
7.6324
Å
α angle
83.73
°
β angle
68.87
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5AcHg7
Li
5.00 · 38.5%
Ac
1.00 · 7.7%
Hg
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.2873
eV/atom
Corrected total energy
-19.9391
eV
Raw total energy
-19.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.9875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_34_spg44

Decomposition

AcHg2 LiHg

Computed at

2022-04-10 06:54:19.871086

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: agm003679971).

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 agm003679971
data_agm003679971
_cell_length_a     5.50232
_cell_length_b     7.63243
_cell_length_c     7.63243
_cell_angle_alpha  83.72948
_cell_angle_beta   68.87176
_cell_angle_gamma  68.87176
_cell_volume       278.80615
_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 0.49768 0.00113 0.49271 1.00000
  Li2 Li 0.00847 0.00113 0.49271 1.00000
  Li3 Li 0.49768 0.49271 0.00113 1.00000
  Li4 Li 0.00847 0.49271 0.00113 1.00000
  Li5 Li 0.73914 0.76086 0.76086 1.00000
  Ac1 Ac 0.99089 0.00911 0.00911 1.00000
  Hg1 Hg 0.64005 0.35995 0.35995 1.00000
  Hg2 Hg 0.33006 0.66994 0.66994 1.00000
  Hg3 Hg 0.98655 0.35669 0.67020 1.00000
  Hg4 Hg 0.98655 0.67020 0.35669 1.00000
  Hg5 Hg 0.27396 0.22604 0.22604 1.00000
  Hg6 Hg 0.52024 0.78428 0.17525 1.00000
  Hg7 Hg 0.52024 0.17525 0.78428 1.00000
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