Navigation

HEAS Data Platform · Materials Science Database

SrPb2Br

Alexandria ALEX

Alex-ID: agm002804752 · Space group: I-42d (#122)

Basic Information

Formula
SrPb2Br
Alex-ID
agm002804752
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
320.65
ų
Cell a
10.3994
Å
Cell b
10.3994
Å
Cell c
7.9287
Å
α angle
49.02
°
β angle
49.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPb2Br
Pb
4.00 · 50.0%
Sr
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6032
eV/atom
Formation energy
-0.3701
eV/atom
Corrected total energy
-24.5185
eV
Raw total energy
-24.5185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_262_spg122

Decomposition

SrPb3 Pb SrBr2

Computed at

2023-03-24 15:30:27.974560

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: agm002804752).

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 agm002804752
data_agm002804752
_cell_length_a     10.39940
_cell_length_b     10.39940
_cell_length_c     7.92872
_cell_angle_alpha  49.01921
_cell_angle_beta   49.01921
_cell_angle_gamma  90.00000
_cell_volume       320.64958
_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 0.59773 0.12500 0.25000 1.00000
  Pb2 Pb 0.15227 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.40227 0.75000 1.00000
  Pb4 Pb 0.87500 0.84773 0.75000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
Get direct link