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Dy2Y3Hg2

Alexandria ALEX

Alex-ID: agm003310071 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Y3Hg2
Alex-ID
agm003310071
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.59
ų
Cell a
5.3592
Å
Cell b
5.3645
Å
Cell c
8.5129
Å
α angle
108.31
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y3Hg2
Dy
2.00 · 28.6%
Y
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.2245
eV/atom
Corrected total energy
-30.8902
eV
Raw total energy
-30.8902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

DyYHg Y2Hg Dy

Computed at

2022-02-04 01:08:07.331027

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: agm003310071).

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 agm003310071
data_agm003310071
_cell_length_a     5.35922
_cell_length_b     5.36448
_cell_length_c     8.51286
_cell_angle_alpha  108.31144
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96753
_cell_volume       197.58550
_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 0.92448 0.84895 0.27312 1.00000
  Dy2 Dy 0.07552 0.15105 0.72688 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.65770 0.31541 0.47325 1.00000
  Y3 Y 0.34230 0.68459 0.52675 1.00000
  Hg1 Hg 0.78615 0.57231 0.85830 1.00000
  Hg2 Hg 0.21385 0.42769 0.14170 1.00000
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