Navigation

HEAS Data Platform · Materials Science Database

Dy6HgRh5

Alexandria ALEX

Alex-ID: agm006114852 · Space group: Cmmm (#65)

Basic Information

Formula
Dy6HgRh5
Alex-ID
agm006114852
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.56
ų
Cell a
4.8769
Å
Cell b
7.0405
Å
Cell c
7.7160
Å
α angle
90.00
°
β angle
108.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6HgRh5
Rh
5.00 · 41.7%
Hg
1.00 · 8.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.7785
eV/atom
Corrected total energy
-74.0826
eV
Raw total energy
-74.0826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Dy5HgRh4 DyRh

Computed at

2023-09-04 04:54:40.735902

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: agm006114852).

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 agm006114852
data_agm006114852
_cell_length_a     4.87688
_cell_length_b     7.04047
_cell_length_c     7.71596
_cell_angle_alpha  89.99997
_cell_angle_beta   108.28450
_cell_angle_gamma  90.00000
_cell_volume       251.55552
_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
  Rh1 Rh 0.66695 0.50000 0.33439 1.00000
  Rh2 Rh 0.33426 0.00000 0.66830 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.66574 1.00000 0.33170 1.00000
  Rh5 Rh 0.33305 0.50000 0.66561 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.82842 0.74641 0.65690 1.00000
  Dy2 Dy 0.82842 0.25359 0.65690 1.00000
  Dy3 Dy 0.50000 0.26281 1.00000 1.00000
  Dy4 Dy 0.50000 0.73719 0.00000 1.00000
  Dy5 Dy 0.17158 0.74641 0.34310 1.00000
  Dy6 Dy 0.17158 0.25359 0.34310 1.00000
Get direct link