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Cu4AgHgH8

Alexandria ALEX

Alex-ID: agm007013916 · Space group: R3m (#160)

Basic Information

Formula
Cu4AgHgH8
Alex-ID
agm007013916
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
164.06
ų
Cell a
7.8189
Å
Cell b
7.8189
Å
Cell c
7.8189
Å
α angle
38.19
°
β angle
38.19
°
γ angle
38.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4AgHgH8
Cu
4.00 · 28.6%
Ag
1.00 · 7.1%
Hg
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2928
eV/atom
Formation energy
0.2583
eV/atom
Corrected total energy
-42.1534
eV
Raw total energy
-42.1534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_91_spg160

Decomposition

CuH4 Cu Ag HgH4

Computed at

2024-10-14 14:01:09.613626

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: agm007013916).

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 agm007013916
data_agm007013916
_cell_length_a     7.81887
_cell_length_b     7.81887
_cell_length_c     7.81887
_cell_angle_alpha  38.18760
_cell_angle_beta   38.18760
_cell_angle_gamma  38.18760
_cell_volume       164.05832
_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 0.45917 0.45917 0.45917 1.00000
  Cu2 Cu 0.99521 0.49809 0.99521 1.00000
  Cu3 Cu 0.49809 0.99521 0.99521 1.00000
  Cu4 Cu 0.99521 0.99521 0.49809 1.00000
  Ag1 Ag 0.59398 0.59398 0.59398 1.00000
  Hg1 Hg 0.99013 0.99013 0.99013 1.00000
  H1 H 0.73034 0.18091 0.73034 1.00000
  H2 H 0.18091 0.73034 0.73034 1.00000
  H3 H 0.73034 0.73034 0.18091 1.00000
  H4 H 0.78807 0.78807 0.78807 1.00000
  H5 H 0.26300 0.80752 0.26300 1.00000
  H6 H 0.80752 0.26300 0.26300 1.00000
  H7 H 0.26300 0.26300 0.80752 1.00000
  H8 H 0.20503 0.20503 0.20503 1.00000
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