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Sr6In2P

Alexandria ALEX

Alex-ID: agm097616142 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr6In2P
Alex-ID
agm097616142
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
370.76
ų
Cell a
5.7792
Å
Cell b
5.7792
Å
Cell c
11.1007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6In2P
Sr
6.00 · 66.7%
In
2.00 · 22.2%
P
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-0.3779
eV/atom
Corrected total energy
-24.4872
eV
Raw total energy
-24.4872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3560
Total magnetisation
1.8580
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

SrIn Sr28In11 Sr3P2

Computed at

2025-04-07 05:21:33

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: agm097616142).

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 agm097616142
data_agm097616142
_cell_length_a     5.77921
_cell_length_b     5.77921
_cell_length_c     11.10072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.75643
_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
  Sr1 Sr 0.50000 0.50000 0.74098 1.00000
  Sr2 Sr 0.50000 0.50000 0.25902 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.00000 0.50000 0.50000 1.00000
  Sr5 Sr 0.50000 0.00000 0.00000 1.00000
  Sr6 Sr 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.71713 1.00000
  In2 In 0.00000 0.00000 0.28287 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
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