Navigation

HEAS Data Platform · Materials Science Database

LiCa3Hg2

Alexandria ALEX

Alex-ID: agm005677478 · Space group: P-3m1 (#164)

Basic Information

Formula
LiCa3Hg2
Alex-ID
agm005677478
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
331.19
ų
Cell a
5.3778
Å
Cell b
5.3778
Å
Cell c
13.2235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa3Hg2
Li
2.00 · 16.7%
Ca
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.3730
eV/atom
Corrected total energy
-21.7591
eV
Raw total energy
-21.7591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Li4Ca5Hg4 Ca3Hg2 Li6Ca17Hg9

Computed at

2023-08-22 10:15:31.349298

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: agm005677478).

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 agm005677478
data_agm005677478
_cell_length_a     5.37778
_cell_length_b     5.37778
_cell_length_c     13.22348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       331.19444
_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 0.33333 0.66667 0.67017 1.00000
  Li2 Li 0.66667 0.33333 0.32983 1.00000
  Ca1 Ca 0.33333 0.66667 0.41824 1.00000
  Ca2 Ca 0.66667 0.33333 0.07694 1.00000
  Ca3 Ca 0.00000 0.00000 0.75569 1.00000
  Ca4 Ca 0.00000 0.00000 0.24431 1.00000
  Ca5 Ca 0.33333 0.66667 0.92306 1.00000
  Ca6 Ca 0.66667 0.33333 0.58176 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.17578 1.00000
  Hg3 Hg 0.66667 0.33333 0.82422 1.00000
  Hg4 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link