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SrSbPb

Alexandria ALEX

Alex-ID: agm005658208 · Space group: Cmcm (#63)

Basic Information

Formula
SrSbPb
Alex-ID
agm005658208
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.32
ų
Cell a
6.7967
Å
Cell b
5.6414
Å
Cell c
5.6414
Å
α angle
112.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSbPb
Sr
2.00 · 33.3%
Sb
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.5352
eV/atom
Corrected total energy
-22.2517
eV
Raw total energy
-22.2517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0732
eV
DOS at Fermi level
2.5438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

SrSb Pb

Computed at

2023-06-18 11:36:24.732682

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: agm005658208).

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 agm005658208
data_agm005658208
_cell_length_a     6.79671
_cell_length_b     5.64138
_cell_length_c     5.64140
_cell_angle_alpha  112.85775
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       199.32112
_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 0.25000 0.66403 0.33597 1.00000
  Sr2 Sr 0.75000 0.33597 0.66403 1.00000
  Sb1 Sb 0.25000 0.31292 0.68708 1.00000
  Sb2 Sb 0.75000 0.68708 0.31292 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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