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Dy2Cd2Hg7

Alexandria ALEX

Alex-ID: agm005572147 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Cd2Hg7
Alex-ID
agm005572147
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.57
ų
Cell a
5.3920
Å
Cell b
10.2790
Å
Cell c
7.6802
Å
α angle
48.00
°
β angle
70.82
°
γ angle
60.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Cd2Hg7
Dy
2.00 · 18.2%
Cd
2.00 · 18.2%
Hg
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.1426
eV/atom
Corrected total energy
-15.1499
eV
Raw total energy
-15.1499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1289
eV
DOS at Fermi level
3.6990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_246_spg12

Decomposition

DyCdHg2 Hg

Computed at

2023-06-04 01:38:23.810968

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: agm005572147).

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 agm005572147
data_agm005572147
_cell_length_a     5.39201
_cell_length_b     10.27896
_cell_length_c     7.68017
_cell_angle_alpha  47.99534
_cell_angle_beta   70.82093
_cell_angle_gamma  60.59854
_cell_volume       275.56933
_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 0.50000 0.17233 0.65533 1.00000
  Dy2 Dy 0.50000 0.82767 0.34467 1.00000
  Cd1 Cd 0.80495 0.39491 0.00000 1.00000
  Cd2 Cd 0.19505 0.60509 1.00000 1.00000
  Hg1 Hg 0.83736 0.92130 0.49270 1.00000
  Hg2 Hg 0.16264 0.58600 0.49270 1.00000
  Hg3 Hg 0.16264 0.07870 0.50730 1.00000
  Hg4 Hg 0.83736 0.41400 0.50730 1.00000
  Hg5 Hg 0.58900 0.73447 0.00001 1.00000
  Hg6 Hg 0.00000 0.00000 0.00000 1.00000
  Hg7 Hg 0.41100 0.26553 0.99999 1.00000
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