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LiAcHg

Alexandria ALEX

Alex-ID: agm069028665 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiAcHg
Alex-ID
agm069028665
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.65
ų
Cell a
6.3201
Å
Cell b
6.3201
Å
Cell c
7.8878
Å
α angle
51.57
°
β angle
128.43
°
γ angle
133.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcHg
Li
2.00 · 33.3%
Ac
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.2893
eV/atom
Corrected total energy
-14.5019
eV
Raw total energy
-14.5019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
5.3462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_29_spg12

Decomposition

Li4AcHg2 AcHg Ac

Computed at

2025-04-16 16:02:55

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: agm069028665).

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 agm069028665
data_agm069028665
_cell_length_a     6.32013
_cell_length_b     6.32013
_cell_length_c     7.88784
_cell_angle_alpha  51.57187
_cell_angle_beta   128.42813
_cell_angle_gamma  133.35410
_cell_volume       168.64535
_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 0.83336 0.16664 0.41116 1.00000
  Li2 Li 0.16664 0.83336 0.58884 1.00000
  Ac1 Ac 0.54590 0.45410 0.80966 1.00000
  Ac2 Ac 0.45410 0.54590 0.19034 1.00000
  Hg1 Hg 0.18557 0.81443 0.23615 1.00000
  Hg2 Hg 0.81443 0.18557 0.76385 1.00000
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