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PaSiRh

Alexandria ALEX

Alex-ID: agm003607481 · Space group: Immm (#71)

Basic Information

Formula
PaSiRh
Alex-ID
agm003607481
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
113.33
ų
Cell a
4.2738
Å
Cell b
5.5755
Å
Cell c
5.5755
Å
α angle
82.35
°
β angle
67.46
°
γ angle
67.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSiRh
Pa
2.00 · 33.3%
Si
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.8034
eV/atom
Corrected total energy
-49.3664
eV
Raw total energy
-49.3664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
4.4378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2306_spg44

Decomposition

PaSiRh

Computed at

2022-03-02 14:49:29.306766

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: agm003607481).

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 agm003607481
data_agm003607481
_cell_length_a     4.27384
_cell_length_b     5.57554
_cell_length_c     5.57554
_cell_angle_alpha  82.35476
_cell_angle_beta   67.46385
_cell_angle_gamma  67.46385
_cell_volume       113.32840
_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 0.76526 0.73474 0.73474 1.00000
  Pa2 Pa 0.23474 0.26526 0.26526 1.00000
  Si1 Si 0.00000 0.84176 0.15824 1.00000
  Si2 Si 0.00000 0.15824 0.84176 1.00000
  Rh1 Rh 0.50000 0.69010 0.30990 1.00000
  Rh2 Rh 0.50000 0.30990 0.69010 1.00000
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