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Li4Cd3Hg4

Alexandria ALEX

Alex-ID: agm005704983 · Space group: Immm (#71)

Basic Information

Formula
Li4Cd3Hg4
Alex-ID
agm005704983
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
226.26
ų
Cell a
3.3056
Å
Cell b
8.0649
Å
Cell c
9.5406
Å
α angle
115.00
°
β angle
99.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cd3Hg4
Li
4.00 · 36.4%
Cd
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.1577
eV/atom
Corrected total energy
-13.6049
eV
Raw total energy
-13.6049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
3.8218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

LiCd3 Li3CdHg4 LiHg

Computed at

2023-06-29 20:32:24.742539

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: agm005704983).

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 agm005704983
data_agm005704983
_cell_length_a     3.30562
_cell_length_b     8.06491
_cell_length_c     9.54056
_cell_angle_alpha  115.00083
_cell_angle_beta   99.97627
_cell_angle_gamma  90.00000
_cell_volume       226.26476
_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 0.74042 0.24043 0.48084 1.00000
  Li2 Li 0.25958 0.75957 0.51916 1.00000
  Li3 Li 0.50000 0.79455 0.00000 1.00000
  Li4 Li 0.50000 0.20545 1.00000 1.00000
  Cd1 Cd 0.90557 0.90557 0.81113 1.00000
  Cd2 Cd 0.09443 0.09443 0.18887 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.65783 0.46720 0.31567 1.00000
  Hg2 Hg 0.34216 0.15153 0.68433 1.00000
  Hg3 Hg 0.34217 0.53280 0.68433 1.00000
  Hg4 Hg 0.65784 0.84847 0.31567 1.00000
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