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Y3ZnHg2

Alexandria ALEX

Alex-ID: agm005709366 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3ZnHg2
Alex-ID
agm005709366
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
300.32
ų
Cell a
5.2012
Å
Cell b
5.2012
Å
Cell c
12.8189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ZnHg2
Y
6.00 · 50.0%
Zn
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.4315
eV/atom
Corrected total energy
-47.9565
eV
Raw total energy
-47.9565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4240
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Y2ZnHg YHg

Computed at

2023-08-25 12:06:08.967522

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: agm005709366).

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 agm005709366
data_agm005709366
_cell_length_a     5.20118
_cell_length_b     5.20118
_cell_length_c     12.81890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       300.32068
_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 0.33333 0.66667 0.41821 1.00000
  Y2 Y 0.66667 0.33333 0.08722 1.00000
  Y3 Y 0.00000 0.00000 0.74504 1.00000
  Y4 Y 0.00000 0.00000 0.25496 1.00000
  Y5 Y 0.33333 0.66667 0.91278 1.00000
  Y6 Y 0.66667 0.33333 0.58179 1.00000
  Zn1 Zn 0.33333 0.66667 0.66606 1.00000
  Zn2 Zn 0.66667 0.33333 0.33394 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.17258 1.00000
  Hg3 Hg 0.66667 0.33333 0.82742 1.00000
  Hg4 Hg 0.00000 0.00000 0.00000 1.00000
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