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Sr3PbSe4

Alexandria ALEX

Alex-ID: agm017365293 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3PbSe4
Alex-ID
agm017365293
Elements
3
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
494.57
ų
Cell a
6.2696
Å
Cell b
6.2695
Å
Cell c
12.5822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3PbSe4
Sr
6.00 · 37.5%
Pb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.6929
eV/atom
Corrected total energy
-72.5646
eV
Raw total energy
-72.5645
eV

Electronic Structure

Indirect band gap
2.4911
eV
Direct band gap
2.4929
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_283_spg139

Decomposition

Sr3PbSe4

Computed at

2024-12-04 11:15:33

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: agm017365293).

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 agm017365293
data_agm017365293
_cell_length_a     6.26959
_cell_length_b     6.26952
_cell_length_c     12.58216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.57155
_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 0.56453 0.74972 0.00000 1.00000
  Sr2 Sr 0.06427 0.75030 0.75001 1.00000
  Sr3 Sr 0.56427 0.24970 0.74999 1.00000
  Sr4 Sr 0.06453 0.25028 0.50000 1.00000
  Sr5 Sr 0.56427 0.24970 0.25001 1.00000
  Sr6 Sr 0.06427 0.75030 0.24999 1.00000
  Pb1 Pb 0.06505 0.25041 0.00000 1.00000
  Pb2 Pb 0.56505 0.74959 0.50000 1.00000
  Se1 Se 0.06448 0.74967 0.00000 1.00000
  Se2 Se 0.56407 0.24968 0.00000 1.00000
  Se3 Se 0.06424 0.25028 0.74967 1.00000
  Se4 Se 0.56424 0.74972 0.75033 1.00000
  Se5 Se 0.06407 0.75032 0.50000 1.00000
  Se6 Se 0.56448 0.25033 0.50000 1.00000
  Se7 Se 0.56424 0.74972 0.24967 1.00000
  Se8 Se 0.06424 0.25028 0.25033 1.00000
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