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Zr2Hg

Alexandria ALEX

Alex-ID: agm005432452 · Space group: I4_1/amd (#141)

Basic Information

Formula
Zr2Hg
Alex-ID
agm005432452
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
136.01
ų
Cell a
14.2844
Å
Cell b
14.2844
Å
Cell c
14.2844
Å
α angle
167.52
°
β angle
167.52
°
γ angle
17.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Hg
Zr
4.00 · 66.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2268
eV/atom
Formation energy
0.0691
eV/atom
Corrected total energy
-34.4997
eV
Raw total energy
-34.4997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
7.1478
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

ZrHg Zr3Hg

Computed at

2023-03-22 03:43:56.612262

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: agm005432452).

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 agm005432452
data_agm005432452
_cell_length_a     14.28436
_cell_length_b     14.28436
_cell_length_c     14.28436
_cell_angle_alpha  167.52407
_cell_angle_beta   167.52407
_cell_angle_gamma  17.67884
_cell_volume       136.01213
_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 0.32896 0.82896 0.50000 1.00000
  Zr2 Zr 0.17104 0.67104 0.50000 1.00000
  Zr3 Zr 0.57896 0.57896 0.00000 1.00000
  Zr4 Zr 0.42104 0.42104 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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