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Dy3YHg6

Alexandria ALEX

Alex-ID: agm006073045 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Dy3YHg6
Alex-ID
agm006073045
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
502.67
ų
Cell a
5.1493
Å
Cell b
9.1727
Å
Cell c
11.1013
Å
α angle
106.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YHg6
Dy
6.00 · 30.0%
Y
2.00 · 10.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.3982
eV/atom
Corrected total energy
-52.8430
eV
Raw total energy
-52.8430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
12.9631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

Y3Hg4 Dy3Hg4 Dy3Hg5

Computed at

2023-09-23 11:36:40

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: agm006073045).

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 agm006073045
data_agm006073045
_cell_length_a     5.14931
_cell_length_b     9.17273
_cell_length_c     11.10127
_cell_angle_alpha  106.53387
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.66726
_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 0.25000 0.51553 0.38727 1.00000
  Dy2 Dy 0.75000 0.48447 0.61273 1.00000
  Dy3 Dy 0.25000 0.35320 0.79873 1.00000
  Dy4 Dy 0.75000 0.64680 0.20127 1.00000
  Dy5 Dy 0.25000 0.77038 0.99263 1.00000
  Dy6 Dy 0.75000 0.22962 0.00737 1.00000
  Y1 Y 0.25000 0.93782 0.61025 1.00000
  Y2 Y 0.75000 0.06218 0.38975 1.00000
  Hg1 Hg 0.25000 0.46355 0.09085 1.00000
  Hg2 Hg 0.75000 0.53645 0.90915 1.00000
  Hg3 Hg 0.25000 0.13946 0.20007 1.00000
  Hg4 Hg 0.75000 0.86054 0.79993 1.00000
  Hg5 Hg 0.25000 0.65047 0.70233 1.00000
  Hg6 Hg 0.75000 0.34953 0.29767 1.00000
  Hg7 Hg 0.25000 0.24429 0.51151 1.00000
  Hg8 Hg 0.75000 0.75571 0.48849 1.00000
  Hg9 Hg 0.25000 0.83646 0.31134 1.00000
  Hg10 Hg 0.75000 0.16354 0.68866 1.00000
  Hg11 Hg 0.25000 0.06356 0.89852 1.00000
  Hg12 Hg 0.75000 0.93644 0.10148 1.00000
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