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Pr2Sm2Pb2O

Alexandria ALEX

Alex-ID: agm022460153 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Sm2Pb2O
Alex-ID
agm022460153
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.07
ų
Cell a
9.3809
Å
Cell b
9.3809
Å
Cell c
9.3809
Å
α angle
150.63
°
β angle
150.63
°
γ angle
42.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Pb2O
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Pb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-1.2940
eV/atom
Corrected total energy
-40.4477
eV
Raw total energy
-39.7454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.9412
Total magnetisation
1.1602
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pr3Sm2Pb3 Sm2O3

Computed at

2025-05-07 19:32:33

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: agm022460153).

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 agm022460153
data_agm022460153
_cell_length_a     9.38087
_cell_length_b     9.38087
_cell_length_c     9.38087
_cell_angle_alpha  150.63298
_cell_angle_beta   150.63298
_cell_angle_gamma  42.01305
_cell_volume       198.06510
_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
  Pr1 Pr 0.17305 0.17305 0.00000 1.00000
  Pr2 Pr 0.82695 0.82695 1.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.36201 0.36201 0.00000 1.00000
  Pb2 Pb 0.63799 0.63799 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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