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Sr2P2I

Alexandria ALEX

Alex-ID: agm003404591 · Space group: Imma (#74)

Basic Information

Formula
Sr2P2I
Alex-ID
agm003404591
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
315.62
ų
Cell a
4.3340
Å
Cell b
8.4593
Å
Cell c
9.8340
Å
α angle
115.48
°
β angle
102.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2P2I
Sr
4.00 · 40.0%
P
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-1.0901
eV/atom
Corrected total energy
-42.3986
eV
Raw total energy
-42.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1403_spg74

Decomposition

Sr3PI3 SrP2 Sr3P4

Computed at

2022-02-11 18:13:43.521409

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: agm003404591).

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 agm003404591
data_agm003404591
_cell_length_a     4.33400
_cell_length_b     8.45929
_cell_length_c     9.83395
_cell_angle_alpha  115.48099
_cell_angle_beta   102.73012
_cell_angle_gamma  90.00000
_cell_volume       315.62221
_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 0.65319 0.15308 0.30620 1.00000
  Sr2 Sr 0.65301 0.65308 0.30620 1.00000
  Sr3 Sr 0.34681 0.84692 0.69380 1.00000
  Sr4 Sr 0.34699 0.34692 0.69380 1.00000
  P1 P 0.82710 0.53678 0.57353 1.00000
  P2 P 0.25357 0.96322 0.42647 1.00000
  P3 P 0.17290 0.46322 0.42647 1.00000
  P4 P 0.74643 0.03678 0.57353 1.00000
  I1 I 0.65409 0.75000 0.00000 1.00000
  I2 I 0.34591 0.25000 1.00000 1.00000
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