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PrDy5Hg6

Alexandria ALEX

Alex-ID: agm006118318 · Space group: Cmmm (#65)

Basic Information

Formula
PrDy5Hg6
Alex-ID
agm006118318
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
315.69
ų
Cell a
5.2661
Å
Cell b
7.5383
Å
Cell c
8.3692
Å
α angle
90.00
°
β angle
108.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy5Hg6
Pr
1.00 · 8.3%
Hg
6.00 · 50.0%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.4431
eV/atom
Corrected total energy
-35.2854
eV
Raw total energy
-35.2854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
12.9854
Total magnetisation
1.0984
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

PrDyHg2 DyHg

Computed at

2023-09-04 00:29:17.616840

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: agm006118318).

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 agm006118318
data_agm006118318
_cell_length_a     5.26611
_cell_length_b     7.53828
_cell_length_c     8.36922
_cell_angle_alpha  90.00002
_cell_angle_beta   108.15882
_cell_angle_gamma  90.00001
_cell_volume       315.68977
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82951 0.74278 0.65787 1.00000
  Hg2 Hg 0.82951 0.25722 0.65787 1.00000
  Hg3 Hg 0.50000 0.25891 0.00000 1.00000
  Hg4 Hg 0.50000 0.74109 1.00000 1.00000
  Hg5 Hg 0.17049 0.74278 0.34213 1.00000
  Hg6 Hg 0.17049 0.25722 0.34213 1.00000
  Dy1 Dy 0.66370 0.50000 0.32833 1.00000
  Dy2 Dy 0.33219 0.00000 0.66410 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66781 1.00000 0.33590 1.00000
  Dy5 Dy 0.33630 0.50000 0.67167 1.00000
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