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SrPb5Se6

Alexandria ALEX

Alex-ID: agm003676570 · Space group: C2/m (#12)

Basic Information

Formula
SrPb5Se6
Alex-ID
agm003676570
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.36
ų
Cell a
7.6265
Å
Cell b
7.6287
Å
Cell c
7.6276
Å
α angle
60.00
°
β angle
80.41
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPb5Se6
Sr
1.00 · 8.3%
Pb
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.8105
eV/atom
Corrected total energy
-50.9008
eV
Raw total energy
-50.9008
eV

Electronic Structure

Indirect band gap
0.9535
eV
Direct band gap
0.9535
eV
DOS at Fermi level
-0.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

SrPb3Se4 PbSe

Computed at

2022-04-10 03:01:01.005762

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: agm003676570).

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 agm003676570
data_agm003676570
_cell_length_a     7.62654
_cell_length_b     7.62868
_cell_length_c     7.62757
_cell_angle_alpha  59.99518
_cell_angle_beta   80.41189
_cell_angle_gamma  70.54419
_cell_volume       362.35794
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.16619 0.66762 1.00000
  Pb2 Pb 1.00000 0.33324 0.33352 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.66676 0.66648 1.00000
  Pb5 Pb 0.50000 0.83381 0.33238 1.00000
  Se1 Se 0.75002 0.08321 0.33427 1.00000
  Se2 Se 0.24998 0.58252 0.33427 1.00000
  Se3 Se 0.24997 0.25079 1.00000 1.00000
  Se4 Se 0.75003 0.74921 0.00000 1.00000
  Se5 Se 0.75002 0.41748 0.66573 1.00000
  Se6 Se 0.24998 0.91679 0.66573 1.00000
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