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PaSi2Rh

Alexandria ALEX

Alex-ID: agm013419081 · Space group: Pnma (#62)

Basic Information

Formula
PaSi2Rh
Alex-ID
agm013419081
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
276.90
ų
Cell a
4.0412
Å
Cell b
6.8674
Å
Cell c
9.9774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSi2Rh
Pa
4.00 · 25.0%
Si
8.00 · 50.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8564
eV/atom
Corrected total energy
-124.6674
eV
Raw total energy
-124.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
9.6016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_153_spg13

Decomposition

PaSi2Rh

Computed at

2025-01-21 22:39:07

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: agm013419081).

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 agm013419081
data_agm013419081
_cell_length_a     4.04125
_cell_length_b     6.86744
_cell_length_c     9.97737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.90237
_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
  Pa1 Pa 0.75000 0.15158 0.62623 1.00000
  Pa2 Pa 0.25000 0.34842 0.12623 1.00000
  Pa3 Pa 0.25000 0.84842 0.37377 1.00000
  Pa4 Pa 0.75000 0.65158 0.87377 1.00000
  Si1 Si 0.75000 0.71797 0.57880 1.00000
  Si2 Si 0.25000 0.78203 0.07880 1.00000
  Si3 Si 0.25000 0.28203 0.42120 1.00000
  Si4 Si 0.75000 0.21797 0.92120 1.00000
  Si5 Si 0.75000 0.14998 0.32005 1.00000
  Si6 Si 0.25000 0.35002 0.82005 1.00000
  Si7 Si 0.25000 0.85002 0.67995 1.00000
  Si8 Si 0.75000 0.64998 0.17995 1.00000
  Rh1 Rh 0.75000 0.49300 0.39022 1.00000
  Rh2 Rh 0.25000 0.00700 0.89022 1.00000
  Rh3 Rh 0.25000 0.50700 0.60978 1.00000
  Rh4 Rh 0.75000 0.99300 0.10978 1.00000
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