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LiMgCd2Hg5

Alexandria ALEX

Alex-ID: agm005154867 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiMgCd2Hg5
Alex-ID
agm005154867
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
414.51
ų
Cell a
3.3176
Å
Cell b
8.9690
Å
Cell c
14.1750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgCd2Hg5
Li
2.00 · 11.1%
Mg
2.00 · 11.1%
Cd
4.00 · 22.2%
Hg
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.0576
eV/atom
Corrected total energy
-15.3567
eV
Raw total energy
-15.3567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_279_spg36

Decomposition

LiMgHg2 Hg Cd

Computed at

2023-01-09 14:58:29.716473

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: agm005154867).

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 agm005154867
data_agm005154867
_cell_length_a     3.31758
_cell_length_b     8.96905
_cell_length_c     14.17504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.65800
_cell_volume       414.51003
_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 0.58969 0.17938 0.88143 1.00000
  Li2 Li 0.41031 0.82062 0.38143 1.00000
  Mg1 Mg 0.79485 0.58971 0.53978 1.00000
  Mg2 Mg 0.20515 0.41029 0.03978 1.00000
  Cd1 Cd 0.92807 0.85614 0.85507 1.00000
  Cd2 Cd 0.16576 0.33151 0.71061 1.00000
  Cd3 Cd 0.07193 0.14386 0.35507 1.00000
  Cd4 Cd 0.83424 0.66849 0.21061 1.00000
  Hg1 Hg 0.37043 0.74086 0.02744 1.00000
  Hg2 Hg 0.74876 0.49752 0.87480 1.00000
  Hg3 Hg 0.51643 0.03285 0.70658 1.00000
  Hg4 Hg 0.33772 0.67545 0.70080 1.00000
  Hg5 Hg 0.96178 0.92355 0.52745 1.00000
  Hg6 Hg 0.62957 0.25914 0.52744 1.00000
  Hg7 Hg 0.25124 0.50248 0.37480 1.00000
  Hg8 Hg 0.48357 0.96715 0.20658 1.00000
  Hg9 Hg 0.66228 0.32455 0.20080 1.00000
  Hg10 Hg 0.03822 0.07645 0.02745 1.00000
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