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Pr(YHg3)2

Alexandria ALEX

Alex-ID: agm005601799 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr(YHg3)2
Alex-ID
agm005601799
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
225.52
ų
Cell a
3.4881
Å
Cell b
8.6404
Å
Cell c
8.6404
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(YHg3)2
Pr
1.00 · 11.1%
Y
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.3715
eV/atom
Corrected total energy
-23.2190
eV
Raw total energy
-23.2190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1068
Total magnetisation
0.3601
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Y3Hg5 PrHg2 PrHg3

Computed at

2023-07-10 13:54:16.498579

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: agm005601799).

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 agm005601799
data_agm005601799
_cell_length_a     3.48806
_cell_length_b     8.64037
_cell_length_c     8.64037
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       225.51707
_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 1.00000 1.00000
  Y1 Y 0.00000 0.33333 0.66667 1.00000
  Y2 Y 1.00000 0.66667 0.33333 1.00000
  Hg1 Hg 0.50000 0.33580 0.33580 1.00000
  Hg2 Hg 0.50000 0.66420 0.66420 1.00000
  Hg3 Hg 0.50000 1.00000 0.66420 1.00000
  Hg4 Hg 0.50000 0.66420 1.00000 1.00000
  Hg5 Hg 0.50000 0.33580 1.00000 1.00000
  Hg6 Hg 0.50000 0.00000 0.33580 1.00000
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