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Cd2HgAu

Alexandria ALEX

Alex-ID: agm005683455 · Space group: P2_1/m (#11)

Basic Information

Formula
Cd2HgAu
Alex-ID
agm005683455
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
176.14
ų
Cell a
3.2657
Å
Cell b
4.7492
Å
Cell c
11.4409
Å
α angle
90.01
°
β angle
96.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2HgAu
Cd
4.00 · 50.0%
Hg
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.0627
eV/atom
Corrected total energy
-11.4728
eV
Raw total energy
-11.4728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.9181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3898_spg63

Decomposition

Cd3Au2 Cd3Au Hg

Computed at

2023-07-14 15:30:30.476815

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: agm005683455).

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 agm005683455
data_agm005683455
_cell_length_a     3.26566
_cell_length_b     4.74917
_cell_length_c     11.44091
_cell_angle_alpha  90.00965
_cell_angle_beta   96.94464
_cell_angle_gamma  89.99705
_cell_volume       176.13717
_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 0.87108 0.75012 0.68466 1.00000
  Cd2 Cd 0.12892 0.24986 0.31535 1.00000
  Cd3 Cd 0.05038 0.74977 0.12003 1.00000
  Cd4 Cd 0.94962 0.25022 0.87997 1.00000
  Hg1 Hg 0.33673 0.25007 0.58872 1.00000
  Hg2 Hg 0.66327 0.74992 0.41128 1.00000
  Au1 Au 0.54366 0.24977 0.10154 1.00000
  Au2 Au 0.45634 0.75022 0.89846 1.00000
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