Navigation

HEAS Data Platform · Materials Science Database

SrPrPb2

Alexandria ALEX

Alex-ID: agm005772406 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
SrPrPb2
Alex-ID
agm005772406
Elements
3
Sites
8
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
274.47
ų
Cell a
4.5526
Å
Cell b
6.5650
Å
Cell c
9.1833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrPb2
Sr
2.00 · 25.0%
Pr
2.00 · 25.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.4971
eV/atom
Corrected total energy
-31.7572
eV
Raw total energy
-31.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_538_spg26

Decomposition

Sr2Pb Pr3Pb4 SrPb

Computed at

2023-07-13 14:22:40.558173

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: agm005772406).

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 agm005772406
data_agm005772406
_cell_length_a     4.55261
_cell_length_b     6.56499
_cell_length_c     9.18331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.46891
_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 0.50000 0.37832 0.31358 1.00000
  Sr2 Sr 0.50000 0.62168 0.81358 1.00000
  Pr1 Pr 0.00000 0.13233 0.68760 1.00000
  Pr2 Pr 0.00000 0.86767 0.18760 1.00000
  Pb1 Pb 0.00000 0.60700 0.53722 1.00000
  Pb2 Pb 0.00000 0.39300 0.03722 1.00000
  Pb3 Pb 0.50000 0.92070 0.46160 1.00000
  Pb4 Pb 0.50000 0.07930 0.96160 1.00000
Get direct link