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DyAgHg2

Alexandria ALEX

Alex-ID: agm002385447 · Space group: Cmcm (#63)

Basic Information

Formula
DyAgHg2
Alex-ID
agm002385447
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
178.48
ų
Cell a
5.0796
Å
Cell b
5.0803
Å
Cell c
6.9270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAgHg2
Hg
4.00 · 50.0%
Ag
2.00 · 25.0%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-18.7860
eV
Raw total energy
-18.7860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
3.9629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

DyAgHg2

Computed at

2019-05-24 20:20:33

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: agm002385447).

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 agm002385447
data_agm002385447
_cell_length_a     5.07962
_cell_length_b     5.08026
_cell_length_c     6.92704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.18746
_cell_volume       178.48108
_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
  Hg1 Hg 0.26906 0.76673 0.50011 1.00000
  Hg2 Hg 0.73094 0.23327 0.49989 1.00000
  Hg3 Hg 0.26906 0.76673 0.99989 1.00000
  Hg4 Hg 0.73094 0.23327 0.00011 1.00000
  Ag1 Ag 0.77001 0.73208 0.75000 1.00000
  Ag2 Ag 0.22999 0.26792 0.25000 1.00000
  Dy1 Dy 0.76844 0.73421 0.25000 1.00000
  Dy2 Dy 0.23156 0.26579 0.75000 1.00000
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