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SnP

Alexandria ALEX

Alex-ID: agm004459112 · Space group: P4/m (#83)

Basic Information

Formula
SnP
Alex-ID
agm004459112
Elements
2
Sites
16
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
671.07
ų
Cell a
12.9380
Å
Cell b
12.9380
Å
Cell c
4.0090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnP
Sn
8.00 · 50.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
0.1996
eV/atom
Corrected total energy
-72.1078
eV
Raw total energy
-72.1077
eV

Electronic Structure

Indirect band gap
0.5580
eV
Direct band gap
0.6652
eV
DOS at Fermi level
-0.2142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2154_spg83

Decomposition

Sn4P3 P

Computed at

2022-05-30 11:18:50.137392

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: agm004459112).

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 agm004459112
data_agm004459112
_cell_length_a     12.93800
_cell_length_b     12.93800
_cell_length_c     4.00900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       671.07390
_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 0.75321 0.43293 0.50000 1.00000
  Sn2 Sn 0.24679 0.56707 0.50000 1.00000
  Sn3 Sn 0.56707 0.75321 0.50000 1.00000
  Sn4 Sn 0.43293 0.24679 0.50000 1.00000
  Sn5 Sn 0.85692 0.65126 0.00000 1.00000
  Sn6 Sn 0.14308 0.34874 0.00000 1.00000
  Sn7 Sn 0.34874 0.85692 0.00000 1.00000
  Sn8 Sn 0.65126 0.14308 0.00000 1.00000
  P1 P 0.71827 0.62814 0.50000 1.00000
  P2 P 0.28173 0.37186 0.50000 1.00000
  P3 P 0.37186 0.71827 0.50000 1.00000
  P4 P 0.62814 0.28173 0.50000 1.00000
  P5 P 0.87447 0.44014 0.00000 1.00000
  P6 P 0.12553 0.55986 0.00000 1.00000
  P7 P 0.55986 0.87447 0.00000 1.00000
  P8 P 0.44014 0.12553 0.00000 1.00000
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