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Zr3Hg2

Alexandria ALEX

Alex-ID: agm007953014 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3Hg2
Alex-ID
agm007953014
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.68
ų
Cell a
11.0904
Å
Cell b
11.0904
Å
Cell c
11.0904
Å
α angle
163.45
°
β angle
163.45
°
γ angle
23.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Hg2
Zr
3.00 · 60.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.1451
eV/atom
Corrected total energy
-27.0918
eV
Raw total energy
-27.0918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
4.6267
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3_526_spg123

Decomposition

ZrHg Zr3Hg

Computed at

2025-04-14 01:13:27

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: agm007953014).

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 agm007953014
data_agm007953014
_cell_length_a     11.09044
_cell_length_b     11.09044
_cell_length_c     11.09044
_cell_angle_alpha  163.44830
_cell_angle_beta   163.44830
_cell_angle_gamma  23.49051
_cell_volume       110.68128
_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 0.69897 0.69897 0.00000 1.00000
  Zr2 Zr 0.30103 0.30103 0.00000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.90263 0.90263 0.00000 1.00000
  Hg2 Hg 0.09737 0.09737 0.00000 1.00000
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