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Pm4Sn3Hg

Alexandria ALEX

Alex-ID: agm003553797 · Space group: Pmm2 (#25)

Basic Information

Formula
Pm4Sn3Hg
Alex-ID
agm003553797
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
237.23
ų
Cell a
4.5669
Å
Cell b
4.4298
Å
Cell c
11.7260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sn3Hg
Pm
4.00 · 50.0%
Sn
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.6839
eV/atom
Corrected total energy
-36.8432
eV
Raw total energy
-36.8432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
8.4686
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Pm3Hg4 Pm5Sn4 PmSn

Computed at

2022-03-23 03:09:20.726832

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: agm003553797).

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 agm003553797
data_agm003553797
_cell_length_a     4.56695
_cell_length_b     4.42980
_cell_length_c     11.72603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.22512
_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
  Pm1 Pm 0.50000 0.50000 0.36188 1.00000
  Pm2 Pm 0.00000 0.50000 0.86255 1.00000
  Pm3 Pm 0.00000 0.00000 0.13590 1.00000
  Pm4 Pm 0.50000 0.00000 0.63642 1.00000
  Sn1 Sn 0.00000 0.50000 0.58992 1.00000
  Sn2 Sn 0.00000 0.00000 0.41043 1.00000
  Sn3 Sn 0.50000 0.00000 0.91481 1.00000
  Hg1 Hg 0.50000 0.50000 0.08808 1.00000
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