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Dy3(AgHg2)2

Alexandria ALEX

Alex-ID: agm005608941 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(AgHg2)2
Alex-ID
agm005608941
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.74
ų
Cell a
4.9183
Å
Cell b
5.9675
Å
Cell c
9.1119
Å
α angle
117.63
°
β angle
90.00
°
γ angle
114.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(AgHg2)2
Dy
3.00 · 33.3%
Ag
2.00 · 22.2%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.3412
eV/atom
Corrected total energy
-24.0282
eV
Raw total energy
-24.0282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Dy3Hg5 DyAg2 DyAgHg2

Computed at

2023-06-26 15:41:43.090183

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: agm005608941).

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 agm005608941
data_agm005608941
_cell_length_a     4.91830
_cell_length_b     5.96747
_cell_length_c     9.11190
_cell_angle_alpha  117.63124
_cell_angle_beta   90.00000
_cell_angle_gamma  114.33635
_cell_volume       209.74094
_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
  Dy1 Dy 0.66712 0.33424 0.66536 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.33288 0.66576 0.33464 1.00000
  Ag1 Ag 0.60900 0.21801 0.27818 1.00000
  Ag2 Ag 0.39100 0.78199 0.72182 1.00000
  Hg1 Hg 0.71357 0.42714 0.05337 1.00000
  Hg2 Hg 0.28643 0.57286 0.94663 1.00000
  Hg3 Hg 0.93938 0.87876 0.60969 1.00000
  Hg4 Hg 0.06062 0.12124 0.39031 1.00000
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