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Li3AcMgHg4

Alexandria ALEX

Alex-ID: agm085698367 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Li3AcMgHg4
Alex-ID
agm085698367
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
203.21
ų
Cell a
5.6396
Å
Cell b
5.6396
Å
Cell c
7.3774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AcMgHg4
Li
3.00 · 33.3%
Ac
1.00 · 11.1%
Mg
1.00 · 11.1%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.2284
eV/atom
Corrected total energy
-14.9440
eV
Raw total energy
-14.9440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

LiAcHg2 Li4Hg3 AcMgHg2 Li3MgHg2

Computed at

2025-02-23 03:02:15

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: agm085698367).

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 agm085698367
data_agm085698367
_cell_length_a     5.63962
_cell_length_b     5.63962
_cell_length_c     7.37745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.20636
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33333 0.66667 0.79803 1.00000
  Hg2 Hg 0.66667 0.33333 0.20197 1.00000
  Hg3 Hg 0.66667 0.33333 0.79803 1.00000
  Hg4 Hg 0.33333 0.66667 0.20197 1.00000
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