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ZrHg2

Alexandria ALEX

Alex-ID: agm005457666 · Space group: I4/mcm (#140)

Basic Information

Formula
ZrHg2
Alex-ID
agm005457666
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
149.29
ų
Cell a
5.8674
Å
Cell b
5.8674
Å
Cell c
5.8674
Å
α angle
103.35
°
β angle
103.35
°
γ angle
122.57
°

Composition

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

Energy & Stability

Energy above hull
0.2240
eV/atom
Formation energy
0.1302
eV/atom
Corrected total energy
-17.7589
eV
Raw total energy
-17.7589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
5.2023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

ZrHg Hg

Computed at

2023-03-22 03:45:04.876320

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: agm005457666).

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 agm005457666
data_agm005457666
_cell_length_a     5.86736
_cell_length_b     5.86736
_cell_length_c     5.86736
_cell_angle_alpha  103.34555
_cell_angle_beta   103.34555
_cell_angle_gamma  122.57162
_cell_volume       149.28746
_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 0.75000 0.75000 0.00000 1.00000
  Zr2 Zr 0.25000 0.25000 0.00000 1.00000
  Hg1 Hg 0.15897 0.34103 0.50000 1.00000
  Hg2 Hg 0.34103 0.84103 0.18206 1.00000
  Hg3 Hg 0.65897 0.15897 0.81794 1.00000
  Hg4 Hg 0.84103 0.65897 0.50000 1.00000
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