Navigation

HEAS Data Platform · Materials Science Database

In8Sn4P

Alexandria ALEX

Alex-ID: agm097807713 · Space group: Pm (#6)

Basic Information

Formula
In8Sn4P
Alex-ID
agm097807713
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
362.22
ų
Cell a
3.6175
Å
Cell b
10.6473
Å
Cell c
11.0978
Å
α angle
57.93
°
β angle
89.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Sn4P
In
8.00 · 61.5%
Sn
4.00 · 30.8%
P
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
0.0675
eV/atom
Corrected total energy
-42.7014
eV
Raw total energy
-42.7014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1391_spg1

Decomposition

In Sn InP

Computed at

2025-06-22 12:02:39

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: agm097807713).

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 agm097807713
data_agm097807713
_cell_length_a     3.61746
_cell_length_b     10.64728
_cell_length_c     11.09782
_cell_angle_alpha  57.93118
_cell_angle_beta   89.98946
_cell_angle_gamma  90.02443
_cell_volume       362.22182
_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
  In1 In 0.80872 0.18276 0.16142 1.00000
  In2 In 0.80847 0.62031 0.22311 1.00000
  In3 In 0.80827 0.62743 0.67055 1.00000
  In4 In 0.80761 0.21322 0.63364 1.00000
  In5 In 0.30754 0.86508 0.36206 1.00000
  In6 In 0.30824 0.30856 0.32377 1.00000
  In7 In 0.30838 0.31835 0.86689 1.00000
  In8 In 0.30744 0.82492 0.81089 1.00000
  Sn1 Sn 0.80670 0.95201 0.06690 1.00000
  Sn2 Sn 0.80694 0.53499 0.00099 1.00000
  Sn3 Sn 0.30786 0.51481 0.49362 1.00000
  Sn4 Sn 0.80693 0.98862 0.52162 1.00000
  P1 P 0.30692 0.04894 0.86455 1.00000
Get direct link