Navigation

HEAS Data Platform · Materials Science Database

Pr4Sn2Hg

Alexandria ALEX

Alex-ID: agm005998076 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr4Sn2Hg
Alex-ID
agm005998076
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
227.19
ų
Cell a
5.2612
Å
Cell b
6.6708
Å
Cell c
6.6708
Å
α angle
103.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sn2Hg
Pr
4.00 · 57.1%
Sn
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.4969
eV/atom
Corrected total energy
-30.9807
eV
Raw total energy
-30.9807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.4647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

Pr4Sn3 Pr5Sn3 PrHg

Computed at

2023-10-16 01:30:38

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: agm005998076).

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 agm005998076
data_agm005998076
_cell_length_a     5.26120
_cell_length_b     6.67081
_cell_length_c     6.67081
_cell_angle_alpha  103.97886
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.18844
_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 0.75379 0.75379 1.00000
  Pr2 Pr 0.00000 0.24621 0.24621 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.75144 0.24856 1.00000
  Sn2 Sn 0.00000 0.24856 0.75144 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
Get direct link