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SnHg4P2H

Alexandria ALEX

Alex-ID: agm007457519 · Space group: P1 (#1)

Basic Information

Formula
SnHg4P2H
Alex-ID
agm007457519
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
436.26
ų
Cell a
7.0132
Å
Cell b
6.8497
Å
Cell c
9.8061
Å
α angle
79.11
°
β angle
95.99
°
γ angle
109.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHg4P2H
Sn
2.00 · 12.5%
Hg
8.00 · 50.0%
P
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
0.1436
eV/atom
Corrected total energy
-36.7141
eV
Raw total energy
-36.7141
eV

Electronic Structure

Indirect band gap
0.5592
eV
Direct band gap
0.6742
eV
DOS at Fermi level
-0.1987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1322_spg1

Decomposition

Sn4P3 SnHgP14 Hg PH3

Computed at

2024-03-26 18:43:40

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: agm007457519).

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 agm007457519
data_agm007457519
_cell_length_a     7.01322
_cell_length_b     6.84969
_cell_length_c     9.80611
_cell_angle_alpha  79.10800
_cell_angle_beta   95.98755
_cell_angle_gamma  109.25485
_cell_volume       436.25881
_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 0.32568 0.00425 0.22397 1.00000
  Sn2 Sn 0.66922 0.99715 0.66200 1.00000
  Hg1 Hg 0.17321 0.75835 0.94428 1.00000
  Hg2 Hg 0.92304 0.46573 0.46410 1.00000
  Hg3 Hg 0.44033 0.30961 0.98120 1.00000
  Hg4 Hg 0.55768 0.71605 0.46634 1.00000
  Hg5 Hg 0.26865 0.17757 0.54303 1.00000
  Hg6 Hg 0.73435 0.85544 0.04909 1.00000
  Hg7 Hg 0.17111 0.50747 0.20459 1.00000
  Hg8 Hg 0.86250 0.35332 0.85192 1.00000
  P1 P 0.46471 0.38184 0.34277 1.00000
  P2 P 0.50112 0.69636 0.86628 1.00000
  P3 P 0.03300 0.94401 0.71758 1.00000
  P4 P 0.97616 0.08037 0.19951 1.00000
  H1 H 0.90377 0.98432 0.33575 1.00000
  H2 H 0.99545 0.76814 0.64758 1.00000
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