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Sm3PbO

Alexandria ALEX

Alex-ID: agm003722397 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3PbO
Alex-ID
agm003722397
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.28
ų
Cell a
3.7353
Å
Cell b
8.4150
Å
Cell c
8.4147
Å
α angle
71.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3PbO
Sm
6.00 · 60.0%
Pb
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-1.4604
eV/atom
Corrected total energy
-60.2781
eV
Raw total energy
-58.8735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.0842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1499_spg65

Decomposition

Sm5Pb3 Sm2O3 Sm

Computed at

2022-04-16 11:50:50.014801

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: agm003722397).

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 agm003722397
data_agm003722397
_cell_length_a     3.73526
_cell_length_b     8.41500
_cell_length_c     8.41474
_cell_angle_alpha  71.81062
_cell_angle_beta   90.00022
_cell_angle_gamma  90.00011
_cell_volume       251.27727
_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
  Sm1 Sm 0.86324 0.35533 0.81602 1.00000
  Sm2 Sm 0.86324 0.03291 0.67693 1.00000
  Sm3 Sm 0.86323 0.62465 0.08520 1.00000
  Sm4 Sm 0.36323 0.98937 0.04167 1.00000
  Sm5 Sm 0.86323 0.76373 0.40762 1.00000
  Sm6 Sm 0.36323 0.39894 0.45121 1.00000
  Pb1 Pb 0.36325 0.69416 0.74645 1.00000
  Pb2 Pb 0.86324 0.19414 0.24644 1.00000
  O1 O 0.36322 0.69418 0.24639 1.00000
  O2 O 0.36323 0.19412 0.74644 1.00000
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