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Cu3HgH5

Alexandria ALEX

Alex-ID: agm007140848 · Space group: Immm (#71)

Basic Information

Formula
Cu3HgH5
Alex-ID
agm007140848
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
81.20
ų
Cell a
5.2798
Å
Cell b
5.2798
Å
Cell c
5.2798
Å
α angle
140.52
°
β angle
117.22
°
γ angle
76.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3HgH5
Cu
3.00 · 33.3%
Hg
1.00 · 11.1%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4267
eV/atom
Formation energy
0.3830
eV/atom
Corrected total energy
-25.5924
eV
Raw total energy
-25.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
2.1469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_17_spg1

Decomposition

HgH4 Cu CuH4

Computed at

2024-01-27 16:50:22.162493

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: agm007140848).

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 agm007140848
data_agm007140848
_cell_length_a     5.27984
_cell_length_b     5.27984
_cell_length_c     5.27984
_cell_angle_alpha  140.52098
_cell_angle_beta   117.22174
_cell_angle_gamma  76.74457
_cell_volume       81.19599
_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 0.73617 0.73617 0.00000 1.00000
  Cu2 Cu 0.26383 0.26383 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  H1 H 0.43004 0.15437 0.27567 1.00000
  H2 H 0.56996 0.84563 0.72433 1.00000
  H3 H 0.12129 0.84563 0.27567 1.00000
  H4 H 0.87871 0.15437 0.72433 1.00000
  H5 H 0.50000 0.50000 0.00000 1.00000
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