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Sm3U3Pb2

Alexandria ALEX

Alex-ID: agm012114199 · Space group: P1 (#1)

Basic Information

Formula
Sm3U3Pb2
Alex-ID
agm012114199
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.32
ų
Cell a
3.4256
Å
Cell b
6.5133
Å
Cell c
11.2527
Å
α angle
95.65
°
β angle
98.65
°
γ angle
115.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3U3Pb2
Sm
3.00 · 37.5%
U
3.00 · 37.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3332
eV/atom
Formation energy
-0.0146
eV/atom
Corrected total energy
-55.5684
eV
Raw total energy
-55.5684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1656_spg2

Decomposition

Sm4Pb3 Sm5Pb3 U

Computed at

2024-07-13 20:12:04.907553

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: agm012114199).

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 agm012114199
data_agm012114199
_cell_length_a     3.42558
_cell_length_b     6.51328
_cell_length_c     11.25273
_cell_angle_alpha  95.65336
_cell_angle_beta   98.64752
_cell_angle_gamma  115.96330
_cell_volume       219.31587
_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 0.51761 0.01531 0.53970 1.00000
  Sm2 Sm 0.97348 0.64958 0.03978 1.00000
  Sm3 Sm 0.73550 0.42141 0.30189 1.00000
  U1 U 0.24421 0.27524 0.81177 1.00000
  U2 U 0.89189 0.13438 0.98841 1.00000
  U3 U 0.25172 0.88099 0.80343 1.00000
  Pb1 Pb 0.79630 0.93251 0.27230 1.00000
  Pb2 Pb 0.48877 0.51943 0.57384 1.00000
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