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Li3AcHg

Alexandria ALEX

Alex-ID: agm005779357 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Li3AcHg
Alex-ID
agm005779357
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
253.50
ų
Cell a
6.5941
Å
Cell b
6.1115
Å
Cell c
6.2979
Å
α angle
90.00
°
β angle
92.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AcHg
Li
6.00 · 60.0%
Ac
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-22.1480
eV
Raw total energy
-22.1480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
5.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_650_spg11

Decomposition

Li3Hg Ac

Computed at

2023-07-04 12:56:45.913398

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: agm005779357).

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 agm005779357
data_agm005779357
_cell_length_a     6.59405
_cell_length_b     6.11147
_cell_length_c     6.29786
_cell_angle_alpha  90.00000
_cell_angle_beta   92.80107
_cell_angle_gamma  90.00000
_cell_volume       253.49630
_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 0.67704 0.51580 0.85099 1.00000
  Li2 Li 0.32296 0.48420 0.14901 1.00000
  Li3 Li 0.67704 0.98420 0.85099 1.00000
  Li4 Li 0.32296 0.01580 0.14901 1.00000
  Li5 Li 0.61332 0.75000 0.40831 1.00000
  Li6 Li 0.38668 0.25000 0.59169 1.00000
  Ac1 Ac 0.15254 0.75000 0.66513 1.00000
  Ac2 Ac 0.84746 0.25000 0.33487 1.00000
  Hg1 Hg 0.95391 0.75000 0.15122 1.00000
  Hg2 Hg 0.04609 0.25000 0.84878 1.00000
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