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Pm2SnHg2

Alexandria ALEX

Alex-ID: agm003397604 · Space group: C2/m (#12)

Basic Information

Formula
Pm2SnHg2
Alex-ID
agm003397604
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.48
ų
Cell a
4.6518
Å
Cell b
6.2425
Å
Cell c
10.5666
Å
α angle
90.28
°
β angle
77.28
°
γ angle
68.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SnHg2
Pm
4.00 · 40.0%
Sn
2.00 · 20.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.4806
eV/atom
Corrected total energy
-33.2575
eV
Raw total energy
-33.2575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
7.3074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_497_spg12

Decomposition

PmHg2 PmSn

Computed at

2022-02-12 00:32:52.974460

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: agm003397604).

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 agm003397604
data_agm003397604
_cell_length_a     4.65182
_cell_length_b     6.24254
_cell_length_c     10.56655
_cell_angle_alpha  90.27838
_cell_angle_beta   77.28391
_cell_angle_gamma  68.12455
_cell_volume       276.48401
_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 0.67685 0.31626 0.33004 1.00000
  Pm2 Pm 0.91766 0.26243 0.90224 1.00000
  Pm3 Pm 0.32315 0.68374 0.66996 1.00000
  Pm4 Pm 0.08234 0.73757 0.09776 1.00000
  Sn1 Sn 0.59946 0.11598 0.68509 1.00000
  Sn2 Sn 0.40054 0.88402 0.31491 1.00000
  Hg1 Hg 0.09362 0.26526 0.54749 1.00000
  Hg2 Hg 0.65645 0.79641 0.89069 1.00000
  Hg3 Hg 0.90638 0.73474 0.45251 1.00000
  Hg4 Hg 0.34355 0.20359 0.10931 1.00000
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