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SmRhPb

Alexandria ALEX

Alex-ID: agm013208847 · Space group: P2_1/m (#11)

Basic Information

Formula
SmRhPb
Alex-ID
agm013208847
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
420.90
ų
Cell a
7.6570
Å
Cell b
4.2988
Å
Cell c
12.7891
Å
α angle
90.00
°
β angle
90.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmRhPb
Sm
6.00 · 33.3%
Rh
6.00 · 33.3%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.5867
eV/atom
Corrected total energy
-105.2604
eV
Raw total energy
-105.2604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
10.9646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

SmRhPb

Computed at

2025-02-06 11:55:26

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: agm013208847).

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 agm013208847
data_agm013208847
_cell_length_a     7.65703
_cell_length_b     4.29877
_cell_length_c     12.78908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.96497
_cell_angle_gamma  90.00000
_cell_volume       420.90355
_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 0.53745 0.75000 0.12391 1.00000
  Sm2 Sm 0.94262 0.25000 0.78994 1.00000
  Sm3 Sm 0.05738 0.75000 0.21006 1.00000
  Sm4 Sm 0.65491 0.75000 0.41984 1.00000
  Sm5 Sm 0.46255 0.25000 0.87609 1.00000
  Sm6 Sm 0.34509 0.25000 0.58016 1.00000
  Rh1 Rh 0.75294 0.25000 0.58505 1.00000
  Rh2 Rh 0.25690 0.75000 0.74759 1.00000
  Rh3 Rh 0.74717 0.75000 0.91511 1.00000
  Rh4 Rh 0.24706 0.75000 0.41495 1.00000
  Rh5 Rh 0.25283 0.25000 0.08489 1.00000
  Rh6 Rh 0.74310 0.25000 0.25241 1.00000
  Pb1 Pb 0.99355 0.25000 0.40817 1.00000
  Pb2 Pb 0.84804 0.25000 0.04530 1.00000
  Pb3 Pb 0.61545 0.75000 0.70369 1.00000
  Pb4 Pb 0.15196 0.75000 0.95470 1.00000
  Pb5 Pb 0.38455 0.25000 0.29631 1.00000
  Pb6 Pb 0.00645 0.75000 0.59183 1.00000
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