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Li6Ca8Hg

Alexandria ALEX

Alex-ID: agm071856201 · Space group: R-3 (#148)

Basic Information

Formula
Li6Ca8Hg
Alex-ID
agm071856201
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
487.27
ų
Cell a
7.8824
Å
Cell b
7.8824
Å
Cell c
7.8824
Å
α angle
86.61
°
β angle
86.61
°
γ angle
86.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ca8Hg
Li
6.00 · 40.0%
Ca
8.00 · 53.3%
Hg
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-27.4759
eV
Raw total energy
-27.4759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_397_spg148

Decomposition

Li2Ca Li6Ca17Hg9 Ca

Computed at

2024-10-06 15:51:04.362236

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: agm071856201).

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 agm071856201
data_agm071856201
_cell_length_a     7.88240
_cell_length_b     7.88240
_cell_length_c     7.88240
_cell_angle_alpha  86.60660
_cell_angle_beta   86.60660
_cell_angle_gamma  86.60660
_cell_volume       487.27173
_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 0.76139 0.54243 0.44454 1.00000
  Li2 Li 0.54243 0.44454 0.76139 1.00000
  Li3 Li 0.44454 0.76139 0.54243 1.00000
  Li4 Li 0.23861 0.45757 0.55546 1.00000
  Li5 Li 0.45757 0.55546 0.23861 1.00000
  Li6 Li 0.55546 0.23861 0.45757 1.00000
  Ca1 Ca 0.77455 0.77455 0.77455 1.00000
  Ca2 Ca 0.22545 0.22545 0.22545 1.00000
  Ca3 Ca 0.20247 0.64248 0.92092 1.00000
  Ca4 Ca 0.64248 0.92092 0.20247 1.00000
  Ca5 Ca 0.92092 0.20247 0.64248 1.00000
  Ca6 Ca 0.79753 0.35752 0.07908 1.00000
  Ca7 Ca 0.35752 0.07908 0.79753 1.00000
  Ca8 Ca 0.07908 0.79753 0.35752 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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