Navigation

HEAS Data Platform · Materials Science Database

Dy4CdHg7

Alexandria ALEX

Alex-ID: agm003666056 · Space group: C2/m (#12)

Basic Information

Formula
Dy4CdHg7
Alex-ID
agm003666056
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.38
ų
Cell a
5.3636
Å
Cell b
9.6714
Å
Cell c
6.9918
Å
α angle
79.04
°
β angle
67.45
°
γ angle
73.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4CdHg7
Dy
4.00 · 33.3%
Cd
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-0.2302
eV/atom
Corrected total energy
-24.6272
eV
Raw total energy
-24.6272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0647
eV
DOS at Fermi level
7.0872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

DyHg2 Dy2CdHg3

Computed at

2022-04-08 17:29:20.120275

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: agm003666056).

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 agm003666056
data_agm003666056
_cell_length_a     5.36357
_cell_length_b     9.67141
_cell_length_c     6.99181
_cell_angle_alpha  79.03952
_cell_angle_beta   67.44555
_cell_angle_gamma  73.90146
_cell_volume       320.37578
_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 0.58030 0.22333 0.61607 1.00000
  Dy2 Dy 0.41970 0.77667 0.38393 1.00000
  Dy3 Dy 0.73632 0.68099 0.84637 1.00000
  Dy4 Dy 0.26368 0.31901 0.15363 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80264 0.91721 0.47752 1.00000
  Hg2 Hg 0.19736 0.08279 0.52248 1.00000
  Hg3 Hg 0.07351 0.65515 0.19783 1.00000
  Hg4 Hg 0.92649 0.34485 0.80217 1.00000
  Hg5 Hg 0.36040 0.53584 0.74335 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.63960 0.46416 0.25665 1.00000
Get direct link