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Pr4SnHg7

Alexandria ALEX

Alex-ID: agm003666422 · Space group: C2/m (#12)

Basic Information

Formula
Pr4SnHg7
Alex-ID
agm003666422
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.82
ų
Cell a
5.4535
Å
Cell b
9.1537
Å
Cell c
8.0406
Å
α angle
71.49
°
β angle
70.18
°
γ angle
72.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SnHg7
Pr
4.00 · 33.3%
Sn
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
-0.2541
eV/atom
Corrected total energy
-28.7145
eV
Raw total energy
-28.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
8.1839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_89_spg12

Decomposition

PrSn PrHg2 PrHg3

Computed at

2022-04-20 15:53:22.549524

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: agm003666422).

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 agm003666422
data_agm003666422
_cell_length_a     5.45354
_cell_length_b     9.15365
_cell_length_c     8.04060
_cell_angle_alpha  71.48656
_cell_angle_beta   70.17639
_cell_angle_gamma  72.66916
_cell_volume       349.82447
_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 0.56637 0.24604 0.62122 1.00000
  Pr2 Pr 0.43363 0.75396 0.37878 1.00000
  Pr3 Pr 0.73722 0.72062 0.80495 1.00000
  Pr4 Pr 0.26278 0.27938 0.19505 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.81583 0.96212 0.40622 1.00000
  Hg2 Hg 0.18417 0.03788 0.59378 1.00000
  Hg3 Hg 0.08732 0.64741 0.17796 1.00000
  Hg4 Hg 0.91268 0.35259 0.82204 1.00000
  Hg5 Hg 0.33204 0.54430 0.79163 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.66796 0.45570 0.20837 1.00000
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