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CdHg(H3Rh)2

Alexandria ALEX

Alex-ID: agm007690269 · Space group: P-1 (#2)

Basic Information

Formula
CdHg(H3Rh)2
Alex-ID
agm007690269
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.46
ų
Cell a
4.9799
Å
Cell b
5.2580
Å
Cell c
5.1280
Å
α angle
91.94
°
β angle
117.99
°
γ angle
87.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHg(H3Rh)2
Cd
1.00 · 10.0%
Hg
1.00 · 10.0%
H
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.0343
eV/atom
Corrected total energy
-35.7686
eV
Raw total energy
-35.7686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1008
eV
DOS at Fermi level
1.4515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_718_spg12

Decomposition

HgH4 CdHRh Hg H8Rh3

Computed at

2024-03-05 18:13:57.410413

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: agm007690269).

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 agm007690269
data_agm007690269
_cell_length_a     4.97990
_cell_length_b     5.25795
_cell_length_c     5.12801
_cell_angle_alpha  91.93931
_cell_angle_beta   117.99016
_cell_angle_gamma  87.72982
_cell_volume       118.45550
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83191 0.66137 0.39643 1.00000
  H2 H 0.71302 0.48101 0.02208 1.00000
  H3 H 0.36216 0.95186 0.73500 1.00000
  H4 H 0.16809 0.33863 0.60357 1.00000
  H5 H 0.28698 0.51899 0.97792 1.00000
  H6 H 0.63784 0.04814 0.26500 1.00000
  Rh1 Rh 0.56168 0.76043 0.09043 1.00000
  Rh2 Rh 0.43832 0.23957 0.90957 1.00000
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