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CaCu2HgH6

Alexandria ALEX

Alex-ID: agm007996565 · Space group: C2/c (#15)

Basic Information

Formula
CaCu2HgH6
Alex-ID
agm007996565
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.06
ų
Cell a
6.8709
Å
Cell b
6.8709
Å
Cell c
5.0930
Å
α angle
101.73
°
β angle
78.27
°
γ angle
80.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu2HgH6
Ca
2.00 · 10.0%
Cu
4.00 · 20.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-0.0645
eV/atom
Corrected total energy
-61.5319
eV
Raw total energy
-61.5319
eV

Electronic Structure

Indirect band gap
1.3553
eV
Direct band gap
1.6419
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

CaH2 Cu HgH4

Computed at

2025-05-27 18:21:38

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: agm007996565).

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 agm007996565
data_agm007996565
_cell_length_a     6.87091
_cell_length_b     6.87091
_cell_length_c     5.09298
_cell_angle_alpha  101.72773
_cell_angle_beta   78.27227
_cell_angle_gamma  80.46100
_cell_volume       225.06414
_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
  Ca1 Ca 0.34629 0.34629 0.25000 1.00000
  Ca2 Ca 0.65371 0.65371 0.75000 1.00000
  Cu1 Cu 0.18747 0.65736 0.82064 1.00000
  Cu2 Cu 0.65736 0.18747 0.67936 1.00000
  Cu3 Cu 0.81253 0.34264 0.17936 1.00000
  Cu4 Cu 0.34264 0.81253 0.32064 1.00000
  Hg1 Hg 0.85385 0.85385 0.25000 1.00000
  Hg2 Hg 0.14615 0.14615 0.75000 1.00000
  H1 H 0.20274 0.04396 0.37590 1.00000
  H2 H 0.04396 0.20274 0.12410 1.00000
  H3 H 0.79726 0.95604 0.62410 1.00000
  H4 H 0.95604 0.79726 0.87590 1.00000
  H5 H 0.36471 0.66994 0.54323 1.00000
  H6 H 0.66994 0.36471 0.95677 1.00000
  H7 H 0.63529 0.33006 0.45677 1.00000
  H8 H 0.33006 0.63529 0.04323 1.00000
  H9 H 0.55802 0.86847 0.18040 1.00000
  H10 H 0.86847 0.55802 0.31960 1.00000
  H11 H 0.44198 0.13153 0.81960 1.00000
  H12 H 0.13153 0.44198 0.68040 1.00000
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