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Sm3(RhPb)4

Alexandria ALEX

Alex-ID: agm003379554 · Space group: Immm (#71)

Basic Information

Formula
Sm3(RhPb)4
Alex-ID
agm003379554
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.17
ų
Cell a
3.9183
Å
Cell b
8.0738
Å
Cell c
9.2023
Å
α angle
116.02
°
β angle
102.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(RhPb)4
Sm
3.00 · 27.3%
Rh
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.4511
eV/atom
Corrected total energy
-63.3723
eV
Raw total energy
-63.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

RhPb4 SmRhPb SmRh2

Computed at

2022-02-09 06:24:33.678764

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: agm003379554).

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 agm003379554
data_agm003379554
_cell_length_a     3.91833
_cell_length_b     8.07382
_cell_length_c     9.20232
_cell_angle_alpha  116.01993
_cell_angle_beta   102.29231
_cell_angle_gamma  90.00000
_cell_volume       254.16813
_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 0.10863 0.10863 0.21726 1.00000
  Sm2 Sm 0.89137 0.89137 0.78274 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.23419 0.73419 0.46838 1.00000
  Rh2 Rh 0.76581 0.26581 0.53162 1.00000
  Rh3 Rh 0.50000 0.80204 0.00000 1.00000
  Rh4 Rh 0.50000 0.19796 1.00000 1.00000
  Pb1 Pb 0.33394 0.13319 0.66789 1.00000
  Pb2 Pb 0.66606 0.46530 0.33211 1.00000
  Pb3 Pb 0.66606 0.86681 0.33211 1.00000
  Pb4 Pb 0.33394 0.53470 0.66789 1.00000
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