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Li2CdHgBr6

Alexandria ALEX

Alex-ID: agm004954751 · Space group: R3 (#146)

Basic Information

Formula
Li2CdHgBr6
Alex-ID
agm004954751
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
269.90
ų
Cell a
7.0023
Å
Cell b
7.0006
Å
Cell c
7.5389
Å
α angle
62.32
°
β angle
62.27
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CdHgBr6
Li
2.00 · 20.0%
Cd
1.00 · 10.0%
Hg
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.9495
eV/atom
Corrected total energy
-24.6446
eV
Raw total energy
-24.6446
eV

Electronic Structure

Indirect band gap
1.6159
eV
Direct band gap
1.6446
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

HgBr2 CdBr2 LiBr

Computed at

2022-07-25 06:15:46.006670

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: agm004954751).

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 agm004954751
data_agm004954751
_cell_length_a     7.00230
_cell_length_b     7.00060
_cell_length_c     7.53891
_cell_angle_alpha  62.32149
_cell_angle_beta   62.27183
_cell_angle_gamma  59.94153
_cell_volume       269.89784
_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 0.50604 0.50631 0.48124 1.00000
  Li2 Li 0.01456 0.01479 0.95649 1.00000
  Cd1 Cd 0.81469 0.81503 0.55526 1.00000
  Hg1 Hg 0.30904 0.30827 0.07400 1.00000
  Br1 Br 0.62195 0.23687 0.24207 1.00000
  Br2 Br 0.23726 0.89899 0.24193 1.00000
  Br3 Br 0.89956 0.62150 0.24179 1.00000
  Br4 Br 0.40848 0.73770 0.74071 1.00000
  Br5 Br 0.73723 0.11318 0.74103 1.00000
  Br6 Br 0.11278 0.40895 0.74069 1.00000
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