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SrPbSI2

Alexandria ALEX

Alex-ID: agm005014724 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrPbSI2
Alex-ID
agm005014724
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
369.50
ų
Cell a
4.6432
Å
Cell b
7.8449
Å
Cell c
10.6196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPbSI2
Sr
2.00 · 20.0%
Pb
2.00 · 20.0%
S
2.00 · 20.0%
I
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-1.2768
eV/atom
Corrected total energy
-38.0193
eV
Raw total energy
-36.6924
eV

Electronic Structure

Indirect band gap
1.7216
eV
Direct band gap
1.7216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

Sr3PbS4 SrPbI4 PbI2

Computed at

2022-08-05 02:26:54.640657

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: agm005014724).

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 agm005014724
data_agm005014724
_cell_length_a     4.64324
_cell_length_b     7.84495
_cell_length_c     10.61957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.21382
_cell_volume       369.50133
_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 0.30321 0.60641 0.75000 1.00000
  Sr2 Sr 0.69679 0.39359 0.25000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.91649 0.83299 0.75000 1.00000
  S2 S 0.08351 0.16701 0.25000 1.00000
  I1 I 0.64965 0.29929 0.56618 1.00000
  I2 I 0.35035 0.70071 0.43382 1.00000
  I3 I 0.35035 0.70071 0.06618 1.00000
  I4 I 0.64965 0.29929 0.93382 1.00000
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