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CdHg4(AsCl2)2

Alexandria ALEX

Alex-ID: agm020121276 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CdHg4(AsCl2)2
Alex-ID
agm020121276
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
737.56
ų
Cell a
8.1200
Å
Cell b
8.0004
Å
Cell c
12.5572
Å
α angle
89.99
°
β angle
90.00
°
γ angle
64.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHg4(AsCl2)2
Cd
2.00 · 9.1%
Hg
8.00 · 36.4%
As
4.00 · 18.2%
Cl
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.6999
eV/atom
Corrected total energy
-48.7617
eV
Raw total energy
-48.7617
eV

Electronic Structure

Indirect band gap
1.0842
eV
Direct band gap
1.1678
eV
DOS at Fermi level
-0.0145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_15_spg4

Decomposition

CdHg6(As2Cl3)2 CdCl2 Hg

Computed at

2025-02-03 11:47:43

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: agm020121276).

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 agm020121276
data_agm020121276
_cell_length_a     8.12002
_cell_length_b     8.00038
_cell_length_c     12.55722
_cell_angle_alpha  89.99027
_cell_angle_beta   89.99741
_cell_angle_gamma  64.70715
_cell_volume       737.55551
_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
  Cd1 Cd 0.97489 0.01820 0.19133 1.00000
  Cd2 Cd 0.02512 0.98189 0.69140 1.00000
  Hg1 Hg 0.32738 0.31954 0.19657 1.00000
  Hg2 Hg 0.35438 0.04221 0.45365 1.00000
  Hg3 Hg 0.64568 0.95772 0.95362 1.00000
  Hg4 Hg 0.86970 0.56905 0.39179 1.00000
  Hg5 Hg 0.67289 0.68002 0.69650 1.00000
  Hg6 Hg 0.61420 0.45257 0.96083 1.00000
  Hg7 Hg 0.38590 0.54727 0.46085 1.00000
  Hg8 Hg 0.13021 0.43106 0.89195 1.00000
  As1 As 0.58009 0.71506 0.50269 1.00000
  As2 As 0.21636 0.37251 0.38710 1.00000
  As3 As 0.42003 0.28472 0.00269 1.00000
  As4 As 0.78363 0.62751 0.88707 1.00000
  Cl1 Cl 0.25482 0.67958 0.76273 1.00000
  Cl2 Cl 0.12549 0.23998 0.70218 1.00000
  Cl3 Cl 0.94282 0.07297 0.98906 1.00000
  Cl4 Cl 0.74533 0.32048 0.26270 1.00000
  Cl5 Cl 0.05729 0.92700 0.48909 1.00000
  Cl6 Cl 0.87381 0.76066 0.20236 1.00000
  Cl7 Cl 0.30369 0.92493 0.22320 1.00000
  Cl8 Cl 0.69630 0.07506 0.72319 1.00000
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