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Dy3(Ag2Hg)2

Alexandria ALEX

Alex-ID: agm005608934 · Space group: C2/c (#15)

Basic Information

Formula
Dy3(Ag2Hg)2
Alex-ID
agm005608934
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
416.44
ų
Cell a
5.2993
Å
Cell b
9.0619
Å
Cell c
9.0619
Å
α angle
76.89
°
β angle
81.63
°
γ angle
81.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(Ag2Hg)2
Dy
6.00 · 33.3%
Ag
8.00 · 44.4%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.2607
eV/atom
Corrected total energy
-56.5683
eV
Raw total energy
-56.5682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0631
eV
DOS at Fermi level
10.8859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

DyAg2 Dy3Hg5 DyAgHg2

Computed at

2023-06-26 16:26:18.282205

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: agm005608934).

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 agm005608934
data_agm005608934
_cell_length_a     5.29935
_cell_length_b     9.06186
_cell_length_c     9.06186
_cell_angle_alpha  76.88824
_cell_angle_beta   81.63030
_cell_angle_gamma  81.63029
_cell_volume       416.43953
_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 0.07668 0.95665 0.71167 1.00000
  Dy2 Dy 0.42332 0.28833 0.04336 1.00000
  Dy3 Dy 0.92332 0.04335 0.28833 1.00000
  Dy4 Dy 0.57668 0.71167 0.95664 1.00000
  Dy5 Dy 0.25000 0.36945 0.63055 1.00000
  Dy6 Dy 0.75000 0.63055 0.36945 1.00000
  Ag1 Ag 0.52121 0.06368 0.82747 1.00000
  Ag2 Ag 0.97879 0.17253 0.93632 1.00000
  Ag3 Ag 0.47879 0.93632 0.17253 1.00000
  Ag4 Ag 0.02121 0.82747 0.06368 1.00000
  Ag5 Ag 0.63080 0.85592 0.59543 1.00000
  Ag6 Ag 0.86920 0.40457 0.14408 1.00000
  Ag7 Ag 0.36920 0.14408 0.40457 1.00000
  Ag8 Ag 0.13080 0.59543 0.85592 1.00000
  Hg1 Hg 0.19032 0.74029 0.48869 1.00000
  Hg2 Hg 0.30967 0.51131 0.25971 1.00000
  Hg3 Hg 0.80968 0.25971 0.51131 1.00000
  Hg4 Hg 0.69033 0.48869 0.74029 1.00000
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