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PaAlSi2Rh5

Alexandria ALEX

Alex-ID: agm005170087 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PaAlSi2Rh5
Alex-ID
agm005170087
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
159.58
ų
Cell a
4.0201
Å
Cell b
4.0201
Å
Cell c
9.8740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAlSi2Rh5
Pa
1.00 · 11.1%
Al
1.00 · 11.1%
Si
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4043
eV/atom
Formation energy
-0.5857
eV/atom
Corrected total energy
-66.1189
eV
Raw total energy
-66.1189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4878
Total magnetisation
0.3076
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Pa2AlRh5 Pa(Si2Rh3)2 AlRh

Computed at

2023-01-06 14:22:34.630178

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: agm005170087).

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 agm005170087
data_agm005170087
_cell_length_a     4.02011
_cell_length_b     4.02011
_cell_length_c     9.87399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.57674
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.26544 1.00000
  Si2 Si 0.50000 0.50000 0.73456 1.00000
  Rh1 Rh 0.00000 0.50000 0.15181 1.00000
  Rh2 Rh 0.50000 0.00000 0.15181 1.00000
  Rh3 Rh 0.00000 0.50000 0.84819 1.00000
  Rh4 Rh 0.50000 0.00000 0.84819 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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