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La(Cd3Hg)2

Alexandria ALEX

Alex-ID: agm003501945 · Space group: Immm (#71)

Basic Information

Formula
La(Cd3Hg)2
Alex-ID
agm003501945
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.22
ų
Cell a
3.2209
Å
Cell b
9.0694
Å
Cell c
9.0694
Å
α angle
59.51
°
β angle
79.52
°
γ angle
79.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Cd3Hg)2
La
1.00 · 11.1%
Cd
6.00 · 66.7%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-11.9880
eV
Raw total energy
-11.9880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
4.8736
Total magnetisation
0.1579
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

LaCd11 LaCdHg2 Hg

Computed at

2022-02-23 18:15:42.533160

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: agm003501945).

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 agm003501945
data_agm003501945
_cell_length_a     3.22087
_cell_length_b     9.06945
_cell_length_c     9.06945
_cell_angle_alpha  59.50758
_cell_angle_beta   79.51824
_cell_angle_gamma  79.51824
_cell_volume       223.22282
_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
  La1 La 1.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.32505 0.00362 0.34690 1.00000
  Cd2 Cd 0.67495 0.99639 0.65309 1.00000
  Cd3 Cd 0.67495 0.65309 0.99639 1.00000
  Cd4 Cd 0.50000 0.33207 0.66792 1.00000
  Cd5 Cd 0.50000 0.66792 0.33207 1.00000
  Cd6 Cd 0.32505 0.34690 0.00362 1.00000
  Hg1 Hg 0.14378 0.34897 0.34897 1.00000
  Hg2 Hg 0.85622 0.65103 0.65103 1.00000
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