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Sn(Hg3P)2

Alexandria ALEX

Alex-ID: agm097879486 · Space group: C2/m (#12)

Basic Information

Formula
Sn(Hg3P)2
Alex-ID
agm097879486
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.84
ų
Cell a
5.9000
Å
Cell b
5.9000
Å
Cell c
8.6536
Å
α angle
88.84
°
β angle
91.16
°
γ angle
101.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(Hg3P)2
Sn
1.00 · 11.1%
Hg
6.00 · 66.7%
P
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
0.1824
eV/atom
Corrected total energy
-15.3469
eV
Raw total energy
-15.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.4211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_183_spg2

Decomposition

SnHgP14 Hg Sn4P3

Computed at

2025-04-07 05:23:53

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: agm097879486).

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 agm097879486
data_agm097879486
_cell_length_a     5.89999
_cell_length_b     5.89999
_cell_length_c     8.65359
_cell_angle_alpha  88.83846
_cell_angle_beta   91.16154
_cell_angle_gamma  101.72668
_cell_volume       294.84258
_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
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.49840 0.50160 0.33013 1.00000
  Hg2 Hg 0.50160 0.49840 0.66987 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.50000 1.00000
  Hg5 Hg 0.00000 0.50000 0.00000 1.00000
  Hg6 Hg 0.00000 0.50000 0.50000 1.00000
  P1 P 0.91158 0.08842 0.40945 1.00000
  P2 P 0.08842 0.91158 0.59055 1.00000
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