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SrPrPb4

Alexandria ALEX

Alex-ID: agm005917907 · Space group: Cmcm (#63)

Basic Information

Formula
SrPrPb4
Alex-ID
agm005917907
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
402.60
ų
Cell a
4.8383
Å
Cell b
6.9049
Å
Cell c
12.2913
Å
α angle
90.00
°
β angle
101.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrPb4
Sr
2.00 · 16.7%
Pr
2.00 · 16.7%
Pb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.3953
eV/atom
Corrected total energy
-47.3566
eV
Raw total energy
-47.3566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
4.2542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_143_spg63

Decomposition

SrPb3 Pr3Pb4 SrPb

Computed at

2023-07-31 09:42:03.847121

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: agm005917907).

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 agm005917907
data_agm005917907
_cell_length_a     4.83834
_cell_length_b     6.90494
_cell_length_c     12.29128
_cell_angle_alpha  90.00000
_cell_angle_beta   101.35106
_cell_angle_gamma  90.00000
_cell_volume       402.60034
_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 0.72424 0.25000 0.44847 1.00000
  Sr2 Sr 0.27576 0.75000 0.55153 1.00000
  Pr1 Pr 0.43150 0.25000 0.86299 1.00000
  Pr2 Pr 0.56850 0.75000 0.13701 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.14767 0.98714 0.29535 1.00000
  Pb4 Pb 0.85233 0.48714 0.70465 1.00000
  Pb5 Pb 0.14767 0.51286 0.29535 1.00000
  Pb6 Pb 0.85233 0.01286 0.70465 1.00000
  Pb7 Pb 0.57897 0.25000 0.15794 1.00000
  Pb8 Pb 0.42103 0.75000 0.84206 1.00000
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