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Sm2PaRh2

Alexandria ALEX

Alex-ID: agm034354712 · Space group: Immm (#71)

Basic Information

Formula
Sm2PaRh2
Alex-ID
agm034354712
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.61
ų
Cell a
6.1985
Å
Cell b
6.1985
Å
Cell c
6.1985
Å
α angle
144.33
°
β angle
116.70
°
γ angle
74.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PaRh2
Sm
2.00 · 40.0%
Pa
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6978
eV/atom
Corrected total energy
-37.1825
eV
Raw total energy
-37.1825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_193_spg69

Decomposition

Sm2PaRh2

Computed at

2024-08-04 18:33:32.934543

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: agm034354712).

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 agm034354712
data_agm034354712
_cell_length_a     6.19854
_cell_length_b     6.19854
_cell_length_c     6.19854
_cell_angle_alpha  144.32692
_cell_angle_beta   116.69868
_cell_angle_gamma  74.83165
_cell_volume       121.61213
_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 0.80360 0.80360 0.00000 1.00000
  Sm2 Sm 0.19640 0.19640 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.77882 0.50000 0.27882 1.00000
  Rh2 Rh 0.22118 0.50000 0.72118 1.00000
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