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ZrHg2

Alexandria ALEX

Alex-ID: agm005440047 · Space group: C2/m (#12)

Basic Information

Formula
ZrHg2
Alex-ID
agm005440047
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.59
ų
Cell a
6.7959
Å
Cell b
6.7959
Å
Cell c
6.3850
Å
α angle
77.92
°
β angle
77.92
°
γ angle
28.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHg2
Zr
2.00 · 33.3%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.0062
eV/atom
Corrected total energy
-18.5770
eV
Raw total energy
-18.5770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0935
eV
DOS at Fermi level
3.1117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

ZrHg Hg

Computed at

2023-03-22 03:56:17.092989

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: agm005440047).

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 agm005440047
data_agm005440047
_cell_length_a     6.79587
_cell_length_b     6.79587
_cell_length_c     6.38504
_cell_angle_alpha  77.92500
_cell_angle_beta   77.92500
_cell_angle_gamma  28.09233
_cell_volume       135.59266
_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 0.96939 0.96939 0.55698 1.00000
  Zr2 Zr 0.30829 0.30829 0.88769 1.00000
  Hg1 Hg 0.97107 0.97107 0.05169 1.00000
  Hg2 Hg 0.63882 0.63882 0.22235 1.00000
  Hg3 Hg 0.30681 0.30681 0.39251 1.00000
  Hg4 Hg 0.63895 0.63895 0.72211 1.00000
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