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PrY2(SnHg)2

Alexandria ALEX

Alex-ID: agm004547482 · Space group: R-3m (#166)

Basic Information

Formula
PrY2(SnHg)2
Alex-ID
agm004547482
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.26
ų
Cell a
5.0119
Å
Cell b
5.0119
Å
Cell c
9.4743
Å
α angle
74.66
°
β angle
74.66
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2(SnHg)2
Pr
1.00 · 14.3%
Y
2.00 · 28.6%
Sn
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2796
eV/atom
Formation energy
-0.3463
eV/atom
Corrected total energy
-28.8619
eV
Raw total energy
-28.8619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Y3Hg5 Y11Sn10 PrHg3 Pr2Y3Sn4

Computed at

2022-06-23 03:13:06.880115

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: agm004547482).

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 agm004547482
data_agm004547482
_cell_length_a     5.01195
_cell_length_b     5.01195
_cell_length_c     9.47429
_cell_angle_alpha  74.66261
_cell_angle_beta   74.66261
_cell_angle_gamma  60.00000
_cell_volume       196.25741
_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
  Y1 Y 0.13148 0.13148 0.60555 1.00000
  Y2 Y 0.86852 0.86852 0.39445 1.00000
  Sn1 Sn 0.73257 0.73257 0.80229 1.00000
  Sn2 Sn 0.26743 0.26743 0.19771 1.00000
  Hg1 Hg 0.56664 0.56664 0.30009 1.00000
  Hg2 Hg 0.43336 0.43336 0.69991 1.00000
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