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SrGePbSe4

Alexandria ALEX

Alex-ID: agm005048699 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SrGePbSe4
Alex-ID
agm005048699
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
407.30
ų
Cell a
7.2091
Å
Cell b
7.0089
Å
Cell c
8.4588
Å
α angle
90.00
°
β angle
107.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGePbSe4
Sr
2.00 · 14.3%
Ge
2.00 · 14.3%
Pb
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.8278
eV/atom
Corrected total energy
-59.5450
eV
Raw total energy
-59.5450
eV

Electronic Structure

Indirect band gap
0.8769
eV
Direct band gap
0.9284
eV
DOS at Fermi level
-0.0163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_608_spg11

Decomposition

Sr2GeSe4 GeSe2 SrPb3Se4

Computed at

2022-07-31 21:24:58.426845

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: agm005048699).

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 agm005048699
data_agm005048699
_cell_length_a     7.20908
_cell_length_b     7.00891
_cell_length_c     8.45882
_cell_angle_alpha  90.00000
_cell_angle_beta   107.64554
_cell_angle_gamma  90.00000
_cell_volume       407.29633
_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 0.75467 0.75000 0.43671 1.00000
  Sr2 Sr 0.24533 0.25000 0.56329 1.00000
  Ge1 Ge 0.23452 0.75000 0.30021 1.00000
  Ge2 Ge 0.76548 0.25000 0.69979 1.00000
  Pb1 Pb 0.76958 0.75000 0.93937 1.00000
  Pb2 Pb 0.23042 0.25000 0.06063 1.00000
  Se1 Se 0.99641 0.50681 0.76056 1.00000
  Se2 Se 0.00359 0.00681 0.23944 1.00000
  Se3 Se 0.00359 0.49319 0.23944 1.00000
  Se4 Se 0.99641 0.99319 0.76056 1.00000
  Se5 Se 0.41338 0.75000 0.10861 1.00000
  Se6 Se 0.58662 0.25000 0.89139 1.00000
  Se7 Se 0.40344 0.75000 0.58844 1.00000
  Se8 Se 0.59656 0.25000 0.41156 1.00000
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