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Ba2Sr3PbSe6

Alexandria ALEX

Alex-ID: agm040861595 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sr3PbSe6
Alex-ID
agm040861595
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.05
ų
Cell a
7.8548
Å
Cell b
7.8548
Å
Cell c
7.8788
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr3PbSe6
Ba
2.00 · 16.7%
Sr
3.00 · 25.0%
Pb
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.7953
eV/atom
Corrected total energy
-55.1097
eV
Raw total energy
-55.1097
eV

Electronic Structure

Indirect band gap
2.4739
eV
Direct band gap
2.7013
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sr3PbSe4 BaSe

Computed at

2025-03-13 00:20:52

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: agm040861595).

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 agm040861595
data_agm040861595
_cell_length_a     7.85477
_cell_length_b     7.85477
_cell_length_c     7.87884
_cell_angle_alpha  80.44184
_cell_angle_beta   99.55816
_cell_angle_gamma  59.99284
_cell_volume       397.05260
_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
  Ba1 Ba 0.33322 0.33322 0.50000 1.00000
  Ba2 Ba 0.66678 0.66678 0.50000 1.00000
  Sr1 Sr 0.16555 0.16555 0.00000 1.00000
  Sr2 Sr 0.83445 0.83445 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.41204 0.91318 0.76039 1.00000
  Se2 Se 0.23876 0.76124 0.24124 1.00000
  Se3 Se 0.58796 0.08682 0.23961 1.00000
  Se4 Se 0.08682 0.58796 0.76039 1.00000
  Se5 Se 0.76124 0.23876 0.75876 1.00000
  Se6 Se 0.91318 0.41204 0.23961 1.00000
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