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Sn(Hg3P)4

Alexandria ALEX

Alex-ID: agm099489166 · Space group: P1 (#1)

Basic Information

Formula
Sn(Hg3P)4
Alex-ID
agm099489166
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
491.60
ų
Cell a
5.7521
Å
Cell b
7.1932
Å
Cell c
12.3488
Å
α angle
75.13
°
β angle
95.44
°
γ angle
91.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(Hg3P)4
Sn
1.00 · 5.9%
Hg
12.00 · 70.6%
P
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
0.1852
eV/atom
Corrected total energy
-26.8251
eV
Raw total energy
-26.8251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
2.5331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1726_spg1

Decomposition

SnHgP14 Hg Sn4P3

Computed at

2025-04-22 12:54:48

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: agm099489166).

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 agm099489166
data_agm099489166
_cell_length_a     5.75208
_cell_length_b     7.19319
_cell_length_c     12.34875
_cell_angle_alpha  75.13367
_cell_angle_beta   95.44434
_cell_angle_gamma  91.69870
_cell_volume       491.60130
_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 0.55174 0.11841 0.76037 1.00000
  Hg1 Hg 0.50449 0.78660 0.63659 1.00000
  Hg2 Hg 0.39510 0.00929 0.38102 1.00000
  Hg3 Hg 0.61177 0.42863 0.86926 1.00000
  Hg4 Hg 0.56829 0.56194 0.21766 1.00000
  Hg5 Hg 0.37259 0.21209 0.10058 1.00000
  Hg6 Hg 0.47654 0.38451 0.54360 1.00000
  Hg7 Hg 0.28137 0.80798 0.97558 1.00000
  Hg8 Hg 0.94816 0.64126 0.53548 1.00000
  Hg9 Hg 0.03655 0.17912 0.69439 1.00000
  Hg10 Hg 0.02512 0.34511 0.33821 1.00000
  Hg11 Hg 0.09064 0.59371 0.79208 1.00000
  Hg12 Hg 0.90240 0.97332 0.17934 1.00000
  P1 P 0.88534 0.92891 0.98503 1.00000
  P2 P 0.86501 0.01527 0.36872 1.00000
  P3 P 0.67955 0.65753 0.01639 1.00000
  P4 P 0.30533 0.60631 0.35569 1.00000
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