SrPbS14

Alexandria ALEX

Alex-ID: agm013191012 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

SrPbS14

Alex-ID

agm013191012

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,003.37

Å³

Cell a

8.4521

Cell b

8.8581

Cell c

15.0906

α angle

96.67

β angle

99.68

γ angle

113.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrPbS14

2.00 · 6.3%

28.00 · 87.5%

Energy & Stability

Energy above hull

0.0414

eV/atom

Formation energy

-0.8087

eV/atom

Corrected total energy

-152.2435

Raw total energy

-133.6666

Electronic Structure

Indirect band gap

1.1134

Direct band gap

1.1727

DOS at Fermi level

-0.0243

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC14_118_spg15

Decomposition

PbS13 SrS20 Sr3PbS4

Computed at

2024-12-27 19:38:21.405649

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: agm013191012).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm013191012
data_agm013191012
_cell_length_a     8.45214
_cell_length_b     8.85811
_cell_length_c     15.09060
_cell_angle_alpha  96.67267
_cell_angle_beta   99.68221
_cell_angle_gamma  113.12169
_cell_volume       1003.36788
_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 0.10579 0.54090 0.46482 1.00000
  Sr2 Sr 0.48632 0.48193 0.99877 1.00000
  Pb1 Pb 0.47424 0.92930 0.74436 1.00000
  Pb2 Pb 0.50385 0.00501 0.24460 1.00000
  S1 S 0.14843 0.13386 0.26506 1.00000
  S2 S 0.85964 0.87365 0.74031 1.00000
  S3 S 0.98429 0.09987 0.83304 1.00000
  S4 S 0.03054 0.89732 0.18200 1.00000
  S5 S 0.40955 0.18908 0.85311 1.00000
  S6 S 0.60335 0.76595 0.16679 1.00000
  S7 S 0.84523 0.21465 0.34771 1.00000
  S8 S 0.12703 0.75935 0.64313 1.00000
  S9 S 0.20667 0.10213 0.91847 1.00000
  S10 S 0.79760 0.87594 0.09813 1.00000
  S11 S 0.03106 0.12043 0.37593 1.00000
  S12 S 0.97846 0.89776 0.63054 1.00000
  S13 S 0.78725 0.43884 0.14772 1.00000
  S14 S 0.61953 0.65967 0.43846 1.00000
  S15 S 0.60693 0.37219 0.63678 1.00000
  S16 S 0.06065 0.63459 0.92940 1.00000
  S17 S 0.21436 0.54709 0.85086 1.00000
  S18 S 0.38965 0.40475 0.66345 1.00000
  S19 S 0.37279 0.58755 0.33780 1.00000
  S20 S 0.92580 0.34649 0.06103 1.00000
  S21 S 0.54167 0.27446 0.49799 1.00000
  S22 S 0.82742 0.45108 0.90675 1.00000
  S23 S 0.54127 0.25151 0.12176 1.00000
  S24 S 0.68037 0.46205 0.42778 1.00000
  S25 S 0.32461 0.79196 0.37499 1.00000
  S26 S 0.16439 0.52408 0.09052 1.00000
  S27 S 0.45276 0.74820 0.88717 1.00000
  S28 S 0.39849 0.61836 0.62080 1.00000

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