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DyCd5Hg6

Alexandria ALEX

Alex-ID: agm006087410 · Space group: Immm (#71)

Basic Information

Formula
DyCd5Hg6
Alex-ID
agm006087410
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
287.26
ų
Cell a
4.7917
Å
Cell b
9.0696
Å
Cell c
9.0696
Å
α angle
120.18
°
β angle
105.55
°
γ angle
105.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCd5Hg6
Cd
5.00 · 41.7%
Hg
6.00 · 50.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.0682
eV/atom
Corrected total energy
-12.2051
eV
Raw total energy
-12.2051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

DyCdHg2 Hg Cd

Computed at

2023-08-21 07:17:17.568397

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: agm006087410).

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 agm006087410
data_agm006087410
_cell_length_a     4.79166
_cell_length_b     9.06964
_cell_length_c     9.06964
_cell_angle_alpha  120.18359
_cell_angle_beta   105.55217
_cell_angle_gamma  105.55221
_cell_volume       287.26314
_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
  Cd1 Cd 0.50000 0.16558 0.83442 1.00000
  Cd2 Cd 0.00000 0.31843 0.68157 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Cd4 Cd 1.00000 0.68157 0.31843 1.00000
  Cd5 Cd 0.50000 0.83442 0.16558 1.00000
  Hg1 Hg 0.25772 0.09521 0.41747 1.00000
  Hg2 Hg 0.74228 0.58253 0.90479 1.00000
  Hg3 Hg 0.76398 0.26335 0.26335 1.00000
  Hg4 Hg 0.23602 0.73665 0.73665 1.00000
  Hg5 Hg 0.25772 0.41747 0.09521 1.00000
  Hg6 Hg 0.74228 0.90479 0.58253 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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