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PmSn3Hg

Alexandria ALEX

Alex-ID: agm005873597 · Space group: C2/m (#12)

Basic Information

Formula
PmSn3Hg
Alex-ID
agm005873597
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.94
ų
Cell a
6.4657
Å
Cell b
6.3656
Å
Cell c
6.3370
Å
α angle
120.17
°
β angle
105.23
°
γ angle
56.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSn3Hg
Pm
1.00 · 20.0%
Sn
3.00 · 60.0%
Hg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4300
eV/atom
Formation energy
0.0309
eV/atom
Corrected total energy
-16.9656
eV
Raw total energy
-16.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7299_spg12

Decomposition

PmSn3 Hg

Computed at

2023-07-05 20:49:51.905608

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: agm005873597).

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 agm005873597
data_agm005873597
_cell_length_a     6.46565
_cell_length_b     6.36564
_cell_length_c     6.33702
_cell_angle_alpha  120.17124
_cell_angle_beta   105.22840
_cell_angle_gamma  56.02750
_cell_volume       186.93606
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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