Navigation

HEAS Data Platform · Materials Science Database

ZrHg5

Alexandria ALEX

Alex-ID: agm005470127 · Space group: Amm2 (#38)

Basic Information

Formula
ZrHg5
Alex-ID
agm005470127
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
142.45
ų
Cell a
8.6641
Å
Cell b
8.6641
Å
Cell c
5.2011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHg5
Zr
1.00 · 16.7%
Hg
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
0.0972
eV/atom
Corrected total energy
-9.7695
eV
Raw total energy
-9.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
4.0841
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

ZrHg Hg

Computed at

2023-03-22 22:43:46.050188

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: agm005470127).

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 agm005470127
data_agm005470127
_cell_length_a     8.66415
_cell_length_b     8.66415
_cell_length_c     5.20112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.60172
_cell_volume       142.44962
_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 0.10928 0.89072 0.50000 1.00000
  Hg1 Hg 0.00373 0.99627 0.00000 1.00000
  Hg2 Hg 0.33716 0.66284 0.00000 1.00000
  Hg3 Hg 0.66321 0.33679 0.00000 1.00000
  Hg4 Hg 0.45125 0.54875 0.50000 1.00000
  Hg5 Hg 0.76871 0.23129 0.50000 1.00000
Get direct link