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Dy2YHg3

Alexandria ALEX

Alex-ID: agm005709781 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy2YHg3
Alex-ID
agm005709781
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
310.05
ų
Cell a
5.2598
Å
Cell b
5.2598
Å
Cell c
12.9409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YHg3
Dy
4.00 · 33.3%
Y
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.4591
eV/atom
Corrected total energy
-39.0156
eV
Raw total energy
-39.0156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3377
Total magnetisation
0.4245
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

DyY5Hg6 DyHg

Computed at

2023-08-25 09:18:15.210072

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: agm005709781).

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 agm005709781
data_agm005709781
_cell_length_a     5.25975
_cell_length_b     5.25975
_cell_length_c     12.94093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       310.04672
_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 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.33333 0.66667 0.16655 1.00000
  Dy3 Dy 0.66667 0.33333 0.83345 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33333 0.66667 0.66691 1.00000
  Y2 Y 0.66667 0.33333 0.33309 1.00000
  Hg1 Hg 0.33333 0.66667 0.41688 1.00000
  Hg2 Hg 0.66667 0.33333 0.08274 1.00000
  Hg3 Hg 0.00000 0.00000 0.75040 1.00000
  Hg4 Hg 0.00000 0.00000 0.24960 1.00000
  Hg5 Hg 0.33333 0.66667 0.91726 1.00000
  Hg6 Hg 0.66667 0.33333 0.58312 1.00000
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