Navigation

HEAS Data Platform · Materials Science Database

Pr4Sn3Hg

Alexandria ALEX

Alex-ID: agm003553793 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pr4Sn3Hg
Alex-ID
agm003553793
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
247.33
ų
Cell a
4.6443
Å
Cell b
4.4807
Å
Cell c
11.8851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sn3Hg
Pr
4.00 · 50.0%
Sn
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.6810
eV/atom
Corrected total energy
-36.9533
eV
Raw total energy
-36.9533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
8.9600
Total magnetisation
0.2016
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Pr5Sn4 Pr3Hg4 PrSn

Computed at

2022-03-23 03:14:18.087453

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: agm003553793).

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 agm003553793
data_agm003553793
_cell_length_a     4.64430
_cell_length_b     4.48074
_cell_length_c     11.88512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.32821
_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 0.50000 0.50000 0.36143 1.00000
  Pr2 Pr 0.00000 0.50000 0.86260 1.00000
  Pr3 Pr 0.00000 0.00000 0.13628 1.00000
  Pr4 Pr 0.50000 0.00000 0.63684 1.00000
  Sn1 Sn 0.00000 0.50000 0.58826 1.00000
  Sn2 Sn 0.00000 0.00000 0.41230 1.00000
  Sn3 Sn 0.50000 0.00000 0.91601 1.00000
  Hg1 Hg 0.50000 0.50000 0.08627 1.00000
Get direct link