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SmPa2Rh3

Alexandria ALEX

Alex-ID: agm005805884 · Space group: Cmcm (#63)

Basic Information

Formula
SmPa2Rh3
Alex-ID
agm005805884
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.88
ų
Cell a
5.0334
Å
Cell b
5.6251
Å
Cell c
10.3422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPa2Rh3
Sm
2.00 · 16.7%
Pa
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-0.5963
eV/atom
Corrected total energy
-98.7062
eV
Raw total energy
-98.7062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
12.0682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

PaRh SmPaRh2

Computed at

2023-08-24 15:29:08.639081

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: agm005805884).

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 agm005805884
data_agm005805884
_cell_length_a     5.03340
_cell_length_b     5.62514
_cell_length_c     10.34224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.57711
_cell_volume       261.88385
_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 0.27571 0.55141 0.25000 1.00000
  Sm2 Sm 0.72429 0.44859 0.75000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.59350 0.18700 0.25000 1.00000
  Pa4 Pa 0.40650 0.81300 0.75000 1.00000
  Rh1 Rh 0.69403 0.38806 0.03819 1.00000
  Rh2 Rh 0.05125 0.10251 0.75000 1.00000
  Rh3 Rh 0.69403 0.38806 0.46181 1.00000
  Rh4 Rh 0.94875 0.89749 0.25000 1.00000
  Rh5 Rh 0.30597 0.61194 0.96181 1.00000
  Rh6 Rh 0.30597 0.61194 0.53819 1.00000
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