Navigation

HEAS Data Platform · Materials Science Database

SrPPb2

Alexandria ALEX

Alex-ID: agm002877960 · Space group: I-42d (#122)

Basic Information

Formula
SrPPb2
Alex-ID
agm002877960
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
251.50
ų
Cell a
9.0350
Å
Cell b
9.0350
Å
Cell c
7.0928
Å
α angle
50.44
°
β angle
50.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPPb2
Pb
4.00 · 50.0%
Sr
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2725
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-31.0426
eV
Raw total energy
-31.0426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

SrP Pb

Computed at

2016-12-28 03:12:02

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: agm002877960).

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 agm002877960
data_agm002877960
_cell_length_a     9.03499
_cell_length_b     9.03499
_cell_length_c     7.09278
_cell_angle_alpha  50.43788
_cell_angle_beta   50.43788
_cell_angle_gamma  90.00000
_cell_volume       251.49809
_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
  Pb1 Pb 0.55694 0.12500 0.25000 1.00000
  Pb2 Pb 0.19306 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.44306 0.75000 1.00000
  Pb4 Pb 0.87500 0.80694 0.75000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
Get direct link