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Pr(Sn4Hg3)2

Alexandria ALEX

Alex-ID: agm072385803 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr(Sn4Hg3)2
Alex-ID
agm072385803
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
429.37
ų
Cell a
8.0878
Å
Cell b
8.0878
Å
Cell c
8.0878
Å
α angle
66.89
°
β angle
66.89
°
γ angle
66.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Sn4Hg3)2
Pr
1.00 · 6.7%
Sn
8.00 · 53.3%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-0.0080
eV/atom
Corrected total energy
-39.0917
eV
Raw total energy
-39.0917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Pr2Sn5Hg Hg Sn

Computed at

2024-10-07 08:56:36.798179

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: agm072385803).

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 agm072385803
data_agm072385803
_cell_length_a     8.08775
_cell_length_b     8.08775
_cell_length_c     8.08775
_cell_angle_alpha  66.88723
_cell_angle_beta   66.88723
_cell_angle_gamma  66.88723
_cell_volume       429.36762
_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
  Sn1 Sn 0.82551 0.82551 0.82551 1.00000
  Sn2 Sn 0.17449 0.17449 0.17449 1.00000
  Sn3 Sn 0.21127 0.56392 0.97301 1.00000
  Sn4 Sn 0.56392 0.97301 0.21127 1.00000
  Sn5 Sn 0.97301 0.21127 0.56392 1.00000
  Sn6 Sn 0.78873 0.43608 0.02699 1.00000
  Sn7 Sn 0.43608 0.02699 0.78873 1.00000
  Sn8 Sn 0.02699 0.78873 0.43608 1.00000
  Hg1 Hg 0.82170 0.59594 0.34477 1.00000
  Hg2 Hg 0.59594 0.34477 0.82170 1.00000
  Hg3 Hg 0.34477 0.82170 0.59594 1.00000
  Hg4 Hg 0.17830 0.40406 0.65523 1.00000
  Hg5 Hg 0.40406 0.65523 0.17830 1.00000
  Hg6 Hg 0.65523 0.17830 0.40406 1.00000
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