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Li2Ac(MgHg)2

Alexandria ALEX

Alex-ID: agm024052476 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Ac(MgHg)2
Alex-ID
agm024052476
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.40
ų
Cell a
8.7281
Å
Cell b
8.7281
Å
Cell c
8.7281
Å
α angle
32.57
°
β angle
32.57
°
γ angle
32.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac(MgHg)2
Li
2.00 · 28.6%
Ac
1.00 · 14.3%
Mg
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.2897
eV/atom
Corrected total energy
-13.8752
eV
Raw total energy
-13.8752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li2MgHg AcMgHg

Computed at

2025-04-18 12:01:27

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: agm024052476).

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 agm024052476
data_agm024052476
_cell_length_a     8.72813
_cell_length_b     8.72813
_cell_length_c     8.72813
_cell_angle_alpha  32.57445
_cell_angle_beta   32.57445
_cell_angle_gamma  32.57445
_cell_volume       171.40200
_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 0.14545 0.14545 0.14545 1.00000
  Li2 Li 0.85455 0.85455 0.85455 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.56509 0.56509 0.56509 1.00000
  Mg2 Mg 0.43491 0.43491 0.43491 1.00000
  Hg1 Hg 0.74457 0.74457 0.74457 1.00000
  Hg2 Hg 0.25543 0.25543 0.25543 1.00000
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