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Pr5DyHg6

Alexandria ALEX

Alex-ID: agm006118316 · Space group: Cmmm (#65)

Basic Information

Formula
Pr5DyHg6
Alex-ID
agm006118316
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
340.22
ų
Cell a
5.4140
Å
Cell b
7.7119
Å
Cell c
8.5863
Å
α angle
90.00
°
β angle
71.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5DyHg6
Pr
5.00 · 41.7%
Hg
6.00 · 50.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.4381
eV/atom
Corrected total energy
-35.9468
eV
Raw total energy
-35.9468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.0095
Total magnetisation
2.6075
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PrDyHg2 PrHg

Computed at

2023-09-18 03:18:42.997617

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: agm006118316).

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 agm006118316
data_agm006118316
_cell_length_a     5.41401
_cell_length_b     7.71194
_cell_length_c     8.58627
_cell_angle_alpha  89.99977
_cell_angle_beta   71.62280
_cell_angle_gamma  89.99928
_cell_volume       340.21515
_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 0.66894 0.50000 0.66213 1.00000
  Pr2 Pr 0.33330 1.00000 0.33339 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66670 0.00000 0.66661 1.00000
  Pr5 Pr 0.33106 0.50000 0.33787 1.00000
  Hg1 Hg 0.83799 0.75561 0.32405 1.00000
  Hg2 Hg 0.83796 0.24439 0.32405 1.00000
  Hg3 Hg 0.50001 0.24054 1.00000 1.00000
  Hg4 Hg 0.49999 0.75946 0.00000 1.00000
  Hg5 Hg 0.16204 0.75561 0.67595 1.00000
  Hg6 Hg 0.16201 0.24439 0.67595 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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