Navigation

HEAS Data Platform · Materials Science Database

ZrCu2HgH6

Alexandria ALEX

Alex-ID: agm007704845 · Space group: C2/c (#15)

Basic Information

Formula
ZrCu2HgH6
Alex-ID
agm007704845
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.15
ų
Cell a
5.8531
Å
Cell b
5.8531
Å
Cell c
8.5860
Å
α angle
61.59
°
β angle
61.59
°
γ angle
88.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu2HgH6
Zr
2.00 · 10.0%
Cu
4.00 · 20.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
-0.0159
eV/atom
Corrected total energy
-73.6523
eV
Raw total energy
-73.6523
eV

Electronic Structure

Indirect band gap
0.4622
eV
Direct band gap
0.5794
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_419_spg15

Decomposition

ZrH2 Cu HgH4

Computed at

2024-08-14 05:04:19.303272

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: agm007704845).

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 agm007704845
data_agm007704845
_cell_length_a     5.85311
_cell_length_b     5.85311
_cell_length_c     8.58598
_cell_angle_alpha  61.58878
_cell_angle_beta   61.58878
_cell_angle_gamma  88.24506
_cell_volume       220.15112
_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
  Zr1 Zr 0.74236 0.25764 0.75000 1.00000
  Zr2 Zr 0.25764 0.74236 0.25000 1.00000
  Cu1 Cu 0.11948 0.22821 0.31590 1.00000
  Cu2 Cu 0.77179 0.88052 0.18410 1.00000
  Cu3 Cu 0.88052 0.77179 0.68410 1.00000
  Cu4 Cu 0.22821 0.11948 0.81590 1.00000
  Hg1 Hg 0.34455 0.65545 0.75000 1.00000
  Hg2 Hg 0.65545 0.34455 0.25000 1.00000
  H1 H 0.35875 0.00199 0.95807 1.00000
  H2 H 0.99801 0.64125 0.54193 1.00000
  H3 H 0.64125 0.99801 0.04193 1.00000
  H4 H 0.00199 0.35875 0.45807 1.00000
  H5 H 0.24239 0.11513 0.17040 1.00000
  H6 H 0.88487 0.75761 0.32960 1.00000
  H7 H 0.75761 0.88487 0.82960 1.00000
  H8 H 0.11513 0.24239 0.67040 1.00000
  H9 H 0.54565 0.24858 0.61760 1.00000
  H10 H 0.75142 0.45435 0.88240 1.00000
  H11 H 0.45435 0.75142 0.38240 1.00000
  H12 H 0.24858 0.54565 0.11760 1.00000
Get direct link