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CdHg2H

Alexandria ALEX

Alex-ID: agm005656245 · Space group: P2_1/m (#11)

Basic Information

Formula
CdHg2H
Alex-ID
agm005656245
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
172.88
ų
Cell a
5.0510
Å
Cell b
11.2697
Å
Cell c
3.3063
Å
α angle
89.90
°
β angle
90.00
°
γ angle
113.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHg2H
Cd
2.00 · 25.0%
Hg
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
0.1745
eV/atom
Corrected total energy
-8.3740
eV
Raw total energy
-8.3740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.2381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8977_spg11

Decomposition

HgH4 Cd Hg

Computed at

2023-07-10 20:10:12.258475

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: agm005656245).

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 agm005656245
data_agm005656245
_cell_length_a     5.05104
_cell_length_b     11.26966
_cell_length_c     3.30627
_cell_angle_alpha  89.89635
_cell_angle_beta   90.00429
_cell_angle_gamma  113.28105
_cell_volume       172.88009
_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 0.42048 0.71604 0.74848 1.00000
  Cd2 Cd 0.57952 0.28396 0.25152 1.00000
  Hg1 Hg 0.80268 0.56583 0.75040 1.00000
  Hg2 Hg 0.19732 0.43417 0.24960 1.00000
  Hg3 Hg 0.15990 0.92134 0.75314 1.00000
  Hg4 Hg 0.84010 0.07866 0.24686 1.00000
  H1 H 0.57721 0.79810 0.24825 1.00000
  H2 H 0.42279 0.20190 0.75175 1.00000
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