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Zr4Zn7Hg

Alexandria ALEX

Alex-ID: agm006089334 · Space group: P-1 (#2)

Basic Information

Formula
Zr4Zn7Hg
Alex-ID
agm006089334
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
217.56
ų
Cell a
5.6851
Å
Cell b
5.8993
Å
Cell c
10.5929
Å
α angle
75.28
°
β angle
47.03
°
γ angle
58.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Zn7Hg
Zr
4.00 · 33.3%
Zn
7.00 · 58.3%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.1546
eV/atom
Corrected total energy
-45.3558
eV
Raw total energy
-45.3558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
8.3747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_450_spg2

Decomposition

ZrZn2 Zr2Zn2Hg Hg

Computed at

2023-08-14 23:18:53.061811

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: agm006089334).

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 agm006089334
data_agm006089334
_cell_length_a     5.68512
_cell_length_b     5.89930
_cell_length_c     10.59294
_cell_angle_alpha  75.28350
_cell_angle_beta   47.02709
_cell_angle_gamma  58.13964
_cell_volume       217.55640
_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 0.62681 0.52934 0.20868 1.00000
  Zr2 Zr 0.37318 0.47066 0.79133 1.00000
  Zr3 Zr 0.80590 0.83126 0.61895 1.00000
  Zr4 Zr 0.19410 0.16874 0.38105 1.00000
  Zn1 Zn 0.78474 0.50321 0.87015 1.00000
  Zn2 Zn 0.21526 0.49679 0.12985 1.00000
  Zn3 Zn 0.05193 0.04537 0.71074 1.00000
  Zn4 Zn 0.94807 0.95463 0.28926 1.00000
  Zn5 Zn 0.59849 0.67732 0.45931 1.00000
  Zn6 Zn 0.50000 1.00000 0.00000 1.00000
  Zn7 Zn 0.40151 0.32268 0.54069 1.00000
  Hg1 Hg 0.00001 0.00000 1.00000 1.00000
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