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Li2Cd3Hg7

Alexandria ALEX

Alex-ID: agm003350482 · Space group: Cmmm (#65)

Basic Information

Formula
Li2Cd3Hg7
Alex-ID
agm003350482
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.74
ų
Cell a
3.5267
Å
Cell b
4.7925
Å
Cell c
17.1334
Å
α angle
98.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd3Hg7
Li
2.00 · 16.7%
Cd
3.00 · 25.0%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-9.4653
eV
Raw total energy
-9.4653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0899
eV
DOS at Fermi level
3.3080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_61_spg10

Decomposition

LiCd3 Li3CdHg4 Hg

Computed at

2022-02-02 23:19:38.498051

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: agm003350482).

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 agm003350482
data_agm003350482
_cell_length_a     3.52665
_cell_length_b     4.79255
_cell_length_c     17.13341
_cell_angle_alpha  98.03973
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.73689
_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 0.00000 0.85623 0.71245 1.00000
  Li2 Li 0.00000 0.14377 0.28755 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.68491 0.36982 1.00000
  Cd3 Cd 0.50000 0.31509 0.63018 1.00000
  Hg1 Hg 0.00000 0.39611 0.79222 1.00000
  Hg2 Hg 0.00000 0.77687 0.55374 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.00000 0.60389 0.20778 1.00000
  Hg5 Hg 0.50000 0.07637 0.15275 1.00000
  Hg6 Hg 0.50000 0.92363 0.84725 1.00000
  Hg7 Hg 0.00000 0.22313 0.44626 1.00000
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