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LiAc2CdHg6

Alexandria ALEX

Alex-ID: agm004938577 · Space group: P-1 (#2)

Basic Information

Formula
LiAc2CdHg6
Alex-ID
agm004938577
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
278.16
ų
Cell a
7.4748
Å
Cell b
7.5493
Å
Cell c
7.3530
Å
α angle
47.71
°
β angle
85.82
°
γ angle
105.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2CdHg6
Li
1.00 · 10.0%
Ac
2.00 · 20.0%
Cd
1.00 · 10.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-0.2463
eV/atom
Corrected total energy
-15.6826
eV
Raw total energy
-15.6826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_412_spg12

Decomposition

AcCdHg2 AcHg3 LiHg

Computed at

2023-01-13 04:36:21.030261

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: agm004938577).

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 agm004938577
data_agm004938577
_cell_length_a     7.47483
_cell_length_b     7.54933
_cell_length_c     7.35299
_cell_angle_alpha  47.70824
_cell_angle_beta   85.81927
_cell_angle_gamma  105.01024
_cell_volume       278.15554
_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 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.23439 0.73793 0.50491 1.00000
  Ac2 Ac 0.76561 0.26207 0.49509 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.31256 0.80215 0.97642 1.00000
  Hg2 Hg 0.89802 0.74807 0.82750 1.00000
  Hg3 Hg 0.32666 0.32173 0.48655 1.00000
  Hg4 Hg 0.68744 0.19785 0.02358 1.00000
  Hg5 Hg 0.10198 0.25193 0.17250 1.00000
  Hg6 Hg 0.67334 0.67827 0.51345 1.00000
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