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Cu2HgH7Au2

Alexandria ALEX

Alex-ID: agm006489062 · Space group: Immm (#71)

Basic Information

Formula
Cu2HgH7Au2
Alex-ID
agm006489062
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
139.86
ų
Cell a
11.3105
Å
Cell b
11.3105
Å
Cell c
3.5248
Å
α angle
81.16
°
β angle
98.84
°
γ angle
161.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2HgH7Au2
Cu
2.00 · 16.7%
Hg
1.00 · 8.3%
H
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
0.1999
eV/atom
Corrected total energy
-35.5152
eV
Raw total energy
-35.5152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_185_spg44

Decomposition

CuH4 Cu2Au5 HgH4 Cu

Computed at

2025-04-29 18:20:12

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: agm006489062).

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 agm006489062
data_agm006489062
_cell_length_a     11.31054
_cell_length_b     11.31054
_cell_length_c     3.52479
_cell_angle_alpha  81.15935
_cell_angle_beta   98.84065
_cell_angle_gamma  161.70030
_cell_volume       139.85738
_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
  Cu1 Cu 0.25920 0.74080 0.70898 1.00000
  Cu2 Cu 0.75591 0.24409 0.20586 1.00000
  Hg1 Hg 0.00755 0.99245 0.95478 1.00000
  H1 H 0.37997 0.62003 0.83252 1.00000
  H2 H 0.76520 0.23480 0.71545 1.00000
  H3 H 0.13326 0.86674 0.58528 1.00000
  H4 H 0.63523 0.36477 0.08719 1.00000
  H5 H 0.25010 0.74990 0.20007 1.00000
  H6 H 0.88216 0.11784 0.33465 1.00000
  H7 H 0.50762 0.49238 0.95564 1.00000
  Au1 Au 0.37623 0.62377 0.32883 1.00000
  Au2 Au 0.63912 0.36088 0.59105 1.00000
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