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Dy2Y2Hg5

Alexandria ALEX

Alex-ID: agm009078573 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy2Y2Hg5
Alex-ID
agm009078573
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.51
ų
Cell a
6.8596
Å
Cell b
6.8596
Å
Cell c
9.9186
Å
α angle
69.51
°
β angle
69.51
°
γ angle
32.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y2Hg5
Dy
2.00 · 22.2%
Y
2.00 · 22.2%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.3496
eV/atom
Corrected total energy
-27.0846
eV
Raw total energy
-27.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0891
eV
DOS at Fermi level
6.0624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

Y3Hg4 Dy3Hg4 DyY5Hg6

Computed at

2024-06-28 05:22:53.464655

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: agm009078573).

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 agm009078573
data_agm009078573
_cell_length_a     6.85963
_cell_length_b     6.85963
_cell_length_c     9.91859
_cell_angle_alpha  69.50961
_cell_angle_beta   69.50961
_cell_angle_gamma  32.81851
_cell_volume       235.50667
_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 0.67808 0.67808 0.78609 1.00000
  Dy2 Dy 0.32192 0.32192 0.21391 1.00000
  Y1 Y 0.99238 0.99238 0.68066 1.00000
  Y2 Y 0.00762 0.00762 0.31934 1.00000
  Hg1 Hg 0.66986 0.66986 0.11056 1.00000
  Hg2 Hg 0.33014 0.33014 0.88944 1.00000
  Hg3 Hg 0.66325 0.66325 0.47046 1.00000
  Hg4 Hg 0.33675 0.33675 0.52954 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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