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SrTePbI2

Alexandria ALEX

Alex-ID: agm005014726 · Space group: Cmcm (#63)

Basic Information

Formula
SrTePbI2
Alex-ID
agm005014726
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
404.97
ų
Cell a
4.6705
Å
Cell b
7.8842
Å
Cell c
11.5143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTePbI2
Sr
2.00 · 20.0%
Te
2.00 · 20.0%
Pb
2.00 · 20.0%
I
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
-1.0139
eV/atom
Corrected total energy
-33.4187
eV
Raw total energy
-33.4187
eV

Electronic Structure

Indirect band gap
1.1797
eV
Direct band gap
1.2395
eV
DOS at Fermi level
-0.0049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

TePb SrI2

Computed at

2022-07-05 04:01:10.606701

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: agm005014726).

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 agm005014726
data_agm005014726
_cell_length_a     4.67054
_cell_length_b     7.88418
_cell_length_c     11.51430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.22930
_cell_volume       404.96942
_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 0.26572 0.53144 0.75000 1.00000
  Sr2 Sr 0.73428 0.46856 0.25000 1.00000
  Te1 Te 0.91258 0.82516 0.75000 1.00000
  Te2 Te 0.08742 0.17484 0.25000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.64995 0.29989 0.56686 1.00000
  I2 I 0.35005 0.70011 0.43314 1.00000
  I3 I 0.35005 0.70011 0.06686 1.00000
  I4 I 0.64995 0.29989 0.93314 1.00000
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