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SrPb2

Alexandria ALEX

Alex-ID: agm010197764 · Space group: C2/m (#12)

Basic Information

Formula
SrPb2
Alex-ID
agm010197764
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.53
ų
Cell a
6.1491
Å
Cell b
6.1491
Å
Cell c
7.2338
Å
α angle
74.92
°
β angle
74.92
°
γ angle
48.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPb2
Sr
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.3601
eV/atom
Corrected total energy
-20.3732
eV
Raw total energy
-20.3732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
3.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6405_spg122

Decomposition

SrPb3 SrPb

Computed at

2024-03-08 04:14:41.399901

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: agm010197764).

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 agm010197764
data_agm010197764
_cell_length_a     6.14910
_cell_length_b     6.14910
_cell_length_c     7.23384
_cell_angle_alpha  74.92484
_cell_angle_beta   74.92484
_cell_angle_gamma  48.90164
_cell_volume       197.52901
_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 0.65581 0.65581 0.18575 1.00000
  Sr2 Sr 0.34419 0.34419 0.81425 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.66935 0.66935 0.66781 1.00000
  Pb4 Pb 0.33065 0.33065 0.33219 1.00000
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