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HfCu2HgH8

Alexandria ALEX

Alex-ID: agm007479564 · Space group: C2/m (#12)

Basic Information

Formula
HfCu2HgH8
Alex-ID
agm007479564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.37
ų
Cell a
3.4077
Å
Cell b
6.5313
Å
Cell c
5.9750
Å
α angle
107.69
°
β angle
106.56
°
γ angle
105.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCu2HgH8
Hf
1.00 · 8.3%
Cu
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-44.5661
eV
Raw total energy
-44.5661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1567
eV
DOS at Fermi level
0.9854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2765_spg12

Decomposition

CuH4 Hf4H15 Cu HgH4

Computed at

2025-05-27 22:01:10

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: agm007479564).

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 agm007479564
data_agm007479564
_cell_length_a     3.40771
_cell_length_b     6.53135
_cell_length_c     5.97503
_cell_angle_alpha  107.68598
_cell_angle_beta   106.55687
_cell_angle_gamma  105.06539
_cell_volume       112.36620
_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
  Hf1 Hf 0.58324 0.50001 0.50000 1.00000
  Cu1 Cu 0.30301 0.88159 0.55623 1.00000
  Cu2 Cu 0.86395 0.11843 0.44378 1.00000
  Hg1 Hg 0.08533 0.99999 0.00001 1.00000
  H1 H 0.10445 0.41366 0.62868 1.00000
  H2 H 0.71731 0.83387 0.43288 1.00000
  H3 H 0.06186 0.58635 0.37133 1.00000
  H4 H 0.44905 0.16617 0.56711 1.00000
  H5 H 0.83290 0.60190 0.90115 1.00000
  H6 H 0.73924 0.46254 0.84842 1.00000
  H7 H 0.42655 0.53744 0.15157 1.00000
  H8 H 0.33310 0.39805 0.09885 1.00000
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