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ZrHg

Alexandria ALEX

Alex-ID: agm005470129 · Space group: Cm (#8)

Basic Information

Formula
ZrHg
Alex-ID
agm005470129
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
135.09
ų
Cell a
6.0385
Å
Cell b
6.0385
Å
Cell c
7.4532
Å
α angle
72.88
°
β angle
72.88
°
γ angle
31.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHg
Zr
3.00 · 50.0%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.0241
eV/atom
Corrected total energy
-26.8717
eV
Raw total energy
-26.8717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0791
eV
DOS at Fermi level
4.8895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1692_spg8

Decomposition

ZrHg

Computed at

2023-03-22 03:47:09.510984

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: agm005470129).

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 agm005470129
data_agm005470129
_cell_length_a     6.03850
_cell_length_b     6.03850
_cell_length_c     7.45320
_cell_angle_alpha  72.87725
_cell_angle_beta   72.87725
_cell_angle_gamma  31.47383
_cell_volume       135.09214
_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 0.94297 0.94297 0.60530 1.00000
  Zr2 Zr 0.66094 0.66094 0.67846 1.00000
  Zr3 Zr 0.28706 0.28706 0.94159 1.00000
  Hg1 Hg 0.99838 0.99838 0.99463 1.00000
  Hg2 Hg 0.61333 0.61333 0.27213 1.00000
  Hg3 Hg 0.33065 0.33065 0.34122 1.00000
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