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Pm6Sn5Hg

Alexandria ALEX

Alex-ID: agm003676409 · Space group: Immm (#71)

Basic Information

Formula
Pm6Sn5Hg
Alex-ID
agm003676409
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.49
ų
Cell a
5.7285
Å
Cell b
8.9539
Å
Cell c
9.7175
Å
α angle
62.68
°
β angle
72.87
°
γ angle
50.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Sn5Hg
Pm
6.00 · 50.0%
Sn
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.6288
eV/atom
Corrected total energy
-56.4239
eV
Raw total energy
-56.4239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
11.1132
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Pm3Hg4 Pm5Sn4 PmSn

Computed at

2022-04-28 05:08:26.798829

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: agm003676409).

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 agm003676409
data_agm003676409
_cell_length_a     5.72850
_cell_length_b     8.95387
_cell_length_c     9.71747
_cell_angle_alpha  62.67518
_cell_angle_beta   72.86938
_cell_angle_gamma  50.25745
_cell_volume       340.49110
_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 0.74566 0.08372 0.33987 1.00000
  Pm2 Pm 0.25497 0.57587 0.33972 1.00000
  Pm3 Pm 0.24251 0.25774 0.99988 1.00000
  Pm4 Pm 0.75749 0.74226 0.00012 1.00000
  Pm5 Pm 0.74503 0.42413 0.66028 1.00000
  Pm6 Pm 0.25434 0.91628 0.66013 1.00000
  Sn1 Sn 0.50039 0.16027 0.67867 1.00000
  Sn2 Sn 0.00033 0.33163 0.33607 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Sn4 Sn 0.99967 0.66837 0.66393 1.00000
  Sn5 Sn 0.49961 0.83973 0.32133 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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