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CdCu2HgH8

Alexandria ALEX

Alex-ID: agm007181641 · Space group: R-3 (#148)

Basic Information

Formula
CdCu2HgH8
Alex-ID
agm007181641
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
111.74
ų
Cell a
5.3040
Å
Cell b
5.3040
Å
Cell c
5.3040
Å
α angle
62.65
°
β angle
62.65
°
γ angle
62.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu2HgH8
Cd
1.00 · 8.3%
Cu
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5112
eV/atom
Formation energy
0.4573
eV/atom
Corrected total energy
-30.0342
eV
Raw total energy
-30.0342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_516_spg12

Decomposition

CdH4 Cu HgH4

Computed at

2024-08-07 23:34:27.073831

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: agm007181641).

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 agm007181641
data_agm007181641
_cell_length_a     5.30404
_cell_length_b     5.30404
_cell_length_c     5.30404
_cell_angle_alpha  62.65029
_cell_angle_beta   62.65029
_cell_angle_gamma  62.65029
_cell_volume       111.73738
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.29991 0.29991 0.29991 1.00000
  Cu2 Cu 0.70009 0.70009 0.70009 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  H1 H 0.17401 0.17401 0.17401 1.00000
  H2 H 0.90217 0.33864 0.59689 1.00000
  H3 H 0.82599 0.82599 0.82599 1.00000
  H4 H 0.33864 0.59689 0.90217 1.00000
  H5 H 0.66136 0.40311 0.09783 1.00000
  H6 H 0.59689 0.90217 0.33864 1.00000
  H7 H 0.40311 0.09783 0.66136 1.00000
  H8 H 0.09783 0.66136 0.40311 1.00000
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