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Zn3(AgHg)2

Alexandria ALEX

Alex-ID: agm009498152 · Space group: C2/m (#12)

Basic Information

Formula
Zn3(AgHg)2
Alex-ID
agm009498152
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.42
ų
Cell a
6.7618
Å
Cell b
6.7618
Å
Cell c
7.0492
Å
α angle
70.66
°
β angle
70.66
°
γ angle
25.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(AgHg)2
Zn
3.00 · 42.9%
Ag
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-9.7555
eV
Raw total energy
-9.7555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1573
eV
DOS at Fermi level
1.8219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Zn7Ag6 Zn2Ag Hg

Computed at

2024-07-14 14:40:05.995361

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: agm009498152).

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 agm009498152
data_agm009498152
_cell_length_a     6.76184
_cell_length_b     6.76184
_cell_length_c     7.04918
_cell_angle_alpha  70.66184
_cell_angle_beta   70.66184
_cell_angle_gamma  25.69210
_cell_volume       131.42456
_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
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.58706 0.58706 0.06674 1.00000
  Zn3 Zn 0.41294 0.41294 0.93326 1.00000
  Ag1 Ag 0.90423 0.90423 0.27751 1.00000
  Ag2 Ag 0.09577 0.09577 0.72249 1.00000
  Hg1 Hg 0.79180 0.79180 0.73354 1.00000
  Hg2 Hg 0.20820 0.20820 0.26646 1.00000
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