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PrSm2Pb

Alexandria ALEX

Alex-ID: agm005649536 · Space group: Cmcm (#63)

Basic Information

Formula
PrSm2Pb
Alex-ID
agm005649536
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
265.68
ų
Cell a
4.7523
Å
Cell b
4.8041
Å
Cell c
11.8797
Å
α angle
101.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2Pb
Pr
2.00 · 25.0%
Sm
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.2908
eV/atom
Corrected total energy
-38.2047
eV
Raw total energy
-38.2047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
10.3950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6541_spg6

Decomposition

Pr3Sm2Pb3 PrSm4 Sm5Pb3

Computed at

2023-07-13 08:25:13.530277

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: agm005649536).

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 agm005649536
data_agm005649536
_cell_length_a     4.75225
_cell_length_b     4.80415
_cell_length_c     11.87970
_cell_angle_alpha  101.59895
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.68137
_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 0.25000 0.30781 0.61431 1.00000
  Pr2 Pr 0.75000 0.69219 0.38569 1.00000
  Sm1 Sm 0.75000 0.43845 0.87605 1.00000
  Sm2 Sm 0.25000 0.56155 0.12395 1.00000
  Sm3 Sm 0.25000 0.93976 0.87894 1.00000
  Sm4 Sm 0.75000 0.06024 0.12106 1.00000
  Pb1 Pb 0.75000 0.83469 0.66727 1.00000
  Pb2 Pb 0.25000 0.16531 0.33273 1.00000
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