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Y2ZnHg4

Alexandria ALEX

Alex-ID: agm006005259 · Space group: R-3m (#166)

Basic Information

Formula
Y2ZnHg4
Alex-ID
agm006005259
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.91
ų
Cell a
4.8135
Å
Cell b
4.8135
Å
Cell c
9.9896
Å
α angle
60.97
°
β angle
60.97
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ZnHg4
Y
2.00 · 28.6%
Zn
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.3047
eV/atom
Corrected total energy
-17.7812
eV
Raw total energy
-17.7812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
3.7875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

YZn3 Y3Hg5 YHg3

Computed at

2023-10-16 15:03:53

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: agm006005259).

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 agm006005259
data_agm006005259
_cell_length_a     4.81349
_cell_length_b     4.81349
_cell_length_c     9.98956
_cell_angle_alpha  60.97037
_cell_angle_beta   60.97034
_cell_angle_gamma  59.91119
_cell_volume       165.90778
_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
  Y1 Y 0.85473 0.85473 0.71735 1.00000
  Y2 Y 0.14527 0.14527 0.28265 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.65171 0.65171 0.52225 1.00000
  Hg2 Hg 0.34829 0.34829 0.47775 1.00000
  Hg3 Hg 0.59729 0.59729 0.10461 1.00000
  Hg4 Hg 0.40271 0.40271 0.89539 1.00000
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