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Dy3HgRh

Alexandria ALEX

Alex-ID: agm005802899 · Space group: C2/m (#12)

Basic Information

Formula
Dy3HgRh
Alex-ID
agm005802899
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.34
ų
Cell a
4.0813
Å
Cell b
8.0533
Å
Cell c
8.8504
Å
α angle
73.92
°
β angle
76.67
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3HgRh
Dy
6.00 · 60.0%
Hg
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.5159
eV/atom
Corrected total energy
-48.2065
eV
Raw total energy
-48.2065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
10.4340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7606_spg12

Decomposition

Dy5HgRh2 DyHg

Computed at

2023-07-05 14:45:13.389508

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: agm005802899).

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 agm005802899
data_agm005802899
_cell_length_a     4.08125
_cell_length_b     8.05334
_cell_length_c     8.85038
_cell_angle_alpha  73.92433
_cell_angle_beta   76.66940
_cell_angle_gamma  75.32186
_cell_volume       266.33866
_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 0.83242 0.03414 0.30101 1.00000
  Dy2 Dy 0.16758 0.96586 0.69899 1.00000
  Dy3 Dy 0.59080 0.76576 0.05264 1.00000
  Dy4 Dy 0.40920 0.23424 0.94736 1.00000
  Dy5 Dy 0.86371 0.56495 0.70764 1.00000
  Dy6 Dy 0.13629 0.43505 0.29236 1.00000
  Hg1 Hg 0.42436 0.72500 0.42628 1.00000
  Hg2 Hg 0.57564 0.27500 0.57372 1.00000
  Rh1 Rh 0.23201 0.62514 0.91085 1.00000
  Rh2 Rh 0.76799 0.37486 0.08915 1.00000
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