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Dy4Hg3Ru

Alexandria ALEX

Alex-ID: agm017608910 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy4Hg3Ru
Alex-ID
agm017608910
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.09
ų
Cell a
7.4250
Å
Cell b
7.4250
Å
Cell c
3.5205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Hg3Ru
Dy
4.00 · 50.0%
Hg
3.00 · 37.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.4601
eV/atom
Corrected total energy
-32.4542
eV
Raw total energy
-32.4542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7331
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_29_spg38

Decomposition

Dy2HgRu Dy6Hg5Ru

Computed at

2024-11-08 20:09:51.781776

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: agm017608910).

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 agm017608910
data_agm017608910
_cell_length_a     7.42504
_cell_length_b     7.42504
_cell_length_c     3.52052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.09037
_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 0.26899 0.73101 0.00000 1.00000
  Dy2 Dy 0.26899 0.26899 0.00000 1.00000
  Dy3 Dy 0.73101 0.73101 0.00000 1.00000
  Dy4 Dy 0.73101 0.26899 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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