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SmPaRh3

Alexandria ALEX

Alex-ID: agm005778059 · Space group: Cmcm (#63)

Basic Information

Formula
SmPaRh3
Alex-ID
agm005778059
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.33
ų
Cell a
4.1100
Å
Cell b
5.7349
Å
Cell c
8.9929
Å
α angle
90.00
°
β angle
76.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPaRh3
Sm
2.00 · 20.0%
Pa
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.7388
eV/atom
Corrected total energy
-79.9415
eV
Raw total energy
-79.9415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
7.4075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6435_spg63

Decomposition

Sm2PaRh3 PaRh3

Computed at

2023-07-05 14:34:50.349873

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: agm005778059).

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 agm005778059
data_agm005778059
_cell_length_a     4.11001
_cell_length_b     5.73490
_cell_length_c     8.99286
_cell_angle_alpha  90.00002
_cell_angle_beta   76.76277
_cell_angle_gamma  89.99998
_cell_volume       206.33446
_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 0.31050 0.75000 0.37839 1.00000
  Sm2 Sm 0.68950 0.25000 0.62161 1.00000
  Pa1 Pa 0.91708 0.25000 0.16635 1.00000
  Pa2 Pa 0.08292 0.75000 0.83365 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.92974 0.75000 0.14021 1.00000
  Rh4 Rh 0.07026 0.25000 0.85979 1.00000
  Rh5 Rh 0.31479 0.25000 0.37301 1.00000
  Rh6 Rh 0.68521 0.75000 0.62699 1.00000
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