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Li4Cd3Hg

Alexandria ALEX

Alex-ID: agm077845006 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Li4Cd3Hg
Alex-ID
agm077845006
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
146.65
ų
Cell a
3.3764
Å
Cell b
4.6584
Å
Cell c
9.3239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cd3Hg
Li
4.00 · 50.0%
Cd
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.2740
eV/atom
Corrected total energy
-12.9790
eV
Raw total energy
-12.9790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.7463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Li3Cd2Hg LiCd

Computed at

2025-01-09 16:53:34

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: agm077845006).

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 agm077845006
data_agm077845006
_cell_length_a     3.37636
_cell_length_b     4.65840
_cell_length_c     9.32387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.64975
_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 0.00000 0.24487 1.00000
  Li2 Li 0.00000 0.00000 0.75513 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.25321 1.00000
  Cd2 Cd 0.50000 0.50000 0.74679 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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