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Dy5Hg7

Alexandria ALEX

Alex-ID: agm005538565 · Space group: R-3m (#166)

Basic Information

Formula
Dy5Hg7
Alex-ID
agm005538565
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
315.89
ų
Cell a
5.0749
Å
Cell b
5.0749
Å
Cell c
14.4842
Å
α angle
90.09
°
β angle
99.94
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Hg7
Dy
5.00 · 41.7%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.3365
eV/atom
Corrected total energy
-29.5827
eV
Raw total energy
-29.5827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_93_spg166

Decomposition

Dy3Hg4 Dy3Hg5

Computed at

2023-05-29 12:54:06.044241

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: agm005538565).

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 agm005538565
data_agm005538565
_cell_length_a     5.07490
_cell_length_b     5.07490
_cell_length_c     14.48421
_cell_angle_alpha  90.09148
_cell_angle_beta   99.93862
_cell_angle_gamma  120.18832
_cell_volume       315.88833
_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 0.71628 0.85831 0.57459 1.00000
  Dy2 Dy 0.28372 0.14169 0.42541 1.00000
  Dy3 Dy 0.20398 0.60153 0.80551 1.00000
  Dy4 Dy 0.79602 0.39847 0.19449 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.55383 0.77836 0.33219 1.00000
  Hg2 Hg 0.44617 0.22164 0.66781 1.00000
  Hg3 Hg 0.85775 0.92731 0.78505 1.00000
  Hg4 Hg 0.14225 0.07269 0.21495 1.00000
  Hg5 Hg 0.61473 0.30601 0.92074 1.00000
  Hg6 Hg 0.00000 0.50000 0.50000 1.00000
  Hg7 Hg 0.38527 0.69399 0.07926 1.00000
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