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Sm3Pb2O

Alexandria ALEX

Alex-ID: agm003417153 · Space group: C2/c (#15)

Basic Information

Formula
Sm3Pb2O
Alex-ID
agm003417153
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.08
ų
Cell a
6.4996
Å
Cell b
8.4662
Å
Cell c
7.1312
Å
α angle
99.62
°
β angle
117.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Pb2O
Sm
6.00 · 50.0%
Pb
4.00 · 33.3%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-1.3316
eV/atom
Corrected total energy
-69.0707
eV
Raw total energy
-67.6661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1139_spg15

Decomposition

Sm2PbO2 Sm5Pb3O Sm5Pb4

Computed at

2022-02-22 23:39:01.840346

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: agm003417153).

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 agm003417153
data_agm003417153
_cell_length_a     6.49963
_cell_length_b     8.46616
_cell_length_c     7.13120
_cell_angle_alpha  99.61968
_cell_angle_beta   117.11116
_cell_angle_gamma  90.00000
_cell_volume       343.08138
_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 0.37005 0.25000 1.00000 1.00000
  Sm2 Sm 0.62995 0.75000 0.00000 1.00000
  Sm3 Sm 0.03854 0.16691 0.28514 1.00000
  Sm4 Sm 0.75340 0.33309 0.71486 1.00000
  Sm5 Sm 0.24660 0.66691 0.28514 1.00000
  Sm6 Sm 0.96146 0.83309 0.71486 1.00000
  Pb1 Pb 0.75288 0.52021 0.33161 1.00000
  Pb2 Pb 0.57873 0.02021 0.33161 1.00000
  Pb3 Pb 0.42127 0.97979 0.66839 1.00000
  Pb4 Pb 0.24712 0.47979 0.66839 1.00000
  O1 O 0.96834 0.75000 0.00000 1.00000
  O2 O 0.03166 0.25000 1.00000 1.00000
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