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Cd3Hg2

Alexandria ALEX

Alex-ID: agm005529488 · Space group: Fdd2 (#43)

Basic Information

Formula
Cd3Hg2
Alex-ID
agm005529488
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
239.88
ų
Cell a
5.3527
Å
Cell b
8.0386
Å
Cell c
6.4898
Å
α angle
82.11
°
β angle
65.64
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Hg2
Cd
6.00 · 60.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
0.0583
eV/atom
Corrected total energy
-6.4025
eV
Raw total energy
-6.4025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.1175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_101_spg43

Decomposition

Hg Cd

Computed at

2023-05-26 17:43:22.149947

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: agm005529488).

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 agm005529488
data_agm005529488
_cell_length_a     5.35271
_cell_length_b     8.03856
_cell_length_c     6.48975
_cell_angle_alpha  82.10818
_cell_angle_beta   65.64450
_cell_angle_gamma  70.55273
_cell_volume       239.87698
_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 0.45970 0.30435 0.58481 1.00000
  Cd2 Cd 0.34887 0.69565 0.41519 1.00000
  Cd3 Cd 0.51405 0.19565 0.08481 1.00000
  Cd4 Cd 0.79451 0.80435 0.91519 1.00000
  Cd5 Cd 0.91951 0.50000 0.50000 1.00000
  Cd6 Cd 0.16951 0.00000 0.00000 1.00000
  Hg1 Hg 0.90604 0.40096 0.05887 1.00000
  Hg2 Hg 0.36588 0.59904 0.94113 1.00000
  Hg3 Hg 0.05700 0.09904 0.55887 1.00000
  Hg4 Hg 0.71492 0.90096 0.44113 1.00000
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