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Pm7Sn4Hg

Alexandria ALEX

Alex-ID: agm003666428 · Space group: C2/m (#12)

Basic Information

Formula
Pm7Sn4Hg
Alex-ID
agm003666428
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.77
ų
Cell a
5.6999
Å
Cell b
9.4900
Å
Cell c
8.1221
Å
α angle
79.21
°
β angle
69.46
°
γ angle
72.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Sn4Hg
Pm
7.00 · 58.3%
Sn
4.00 · 33.3%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2651
eV/atom
Formation energy
-0.4155
eV/atom
Corrected total energy
-54.6123
eV
Raw total energy
-54.6123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6879
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm5Sn3Hg Pm5Sn3 PmHg

Computed at

2022-04-20 15:01:32.960483

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: agm003666428).

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 agm003666428
data_agm003666428
_cell_length_a     5.69994
_cell_length_b     9.49002
_cell_length_c     8.12215
_cell_angle_alpha  79.21334
_cell_angle_beta   69.45832
_cell_angle_gamma  72.52363
_cell_volume       390.77410
_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 0.79449 0.86540 0.54561 1.00000
  Pm2 Pm 0.20551 0.13460 0.45439 1.00000
  Pm3 Pm 0.08002 0.67565 0.16432 1.00000
  Pm4 Pm 0.91998 0.32435 0.83568 1.00000
  Pm5 Pm 0.34919 0.57408 0.72754 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.65081 0.42592 0.27246 1.00000
  Sn1 Sn 0.57729 0.21703 0.62839 1.00000
  Sn2 Sn 0.42271 0.78297 0.37161 1.00000
  Sn3 Sn 0.71406 0.66430 0.90758 1.00000
  Sn4 Sn 0.28594 0.33570 0.09242 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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