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Cd2Hg4H3

Alexandria ALEX

Alex-ID: agm005659133 · Space group: P-1 (#2)

Basic Information

Formula
Cd2Hg4H3
Alex-ID
agm005659133
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
412.28
ų
Cell a
11.1778
Å
Cell b
12.5280
Å
Cell c
12.8689
Å
α angle
42.74
°
β angle
151.59
°
γ angle
150.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Hg4H3
Cd
4.00 · 22.2%
Hg
8.00 · 44.4%
H
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2224
eV/atom
Formation energy
0.1922
eV/atom
Corrected total energy
-22.5608
eV
Raw total energy
-22.5607
eV

Electronic Structure

Indirect band gap
0.4054
eV
Direct band gap
0.5182
eV
DOS at Fermi level
0.0331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_939_spg2

Decomposition

HgH4 Cd Hg

Computed at

2023-06-27 13:08:10.266415

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: agm005659133).

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 agm005659133
data_agm005659133
_cell_length_a     11.17777
_cell_length_b     12.52798
_cell_length_c     12.86885
_cell_angle_alpha  42.73878
_cell_angle_beta   151.59130
_cell_angle_gamma  150.90862
_cell_volume       412.28033
_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 0.74297 0.43918 0.41550 1.00000
  Cd2 Cd 0.71415 0.48511 0.62170 1.00000
  Cd3 Cd 0.25703 0.56082 0.58450 1.00000
  Cd4 Cd 0.28585 0.51489 0.37830 1.00000
  Hg1 Hg 0.03832 0.70596 0.02267 1.00000
  Hg2 Hg 0.50681 0.00058 0.37588 1.00000
  Hg3 Hg 0.96168 0.29404 0.97733 1.00000
  Hg4 Hg 0.49319 0.99942 0.62412 1.00000
  Hg5 Hg 0.43386 0.15355 0.88718 1.00000
  Hg6 Hg 0.29870 0.25476 0.95483 1.00000
  Hg7 Hg 0.56614 0.84645 0.11282 1.00000
  Hg8 Hg 0.70130 0.74524 0.04517 1.00000
  H1 H 0.19965 0.30752 0.36190 1.00000
  H2 H 0.75513 0.75523 0.81094 1.00000
  H3 H 0.80035 0.69248 0.63810 1.00000
  H4 H 0.24487 0.24477 0.18906 1.00000
  H5 H 0.10083 0.39379 0.45460 1.00000
  H6 H 0.89917 0.60621 0.54540 1.00000
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