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Pr2Si2OsRh

Alexandria ALEX

Alex-ID: agm045012313 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pr2Si2OsRh
Alex-ID
agm045012313
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
250.76
ų
Cell a
8.2984
Å
Cell b
8.2984
Å
Cell c
5.9153
Å
α angle
69.14
°
β angle
110.86
°
γ angle
138.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si2OsRh
Pr
4.00 · 33.3%
Si
4.00 · 33.3%
Os
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7945
eV/atom
Corrected total energy
-87.5246
eV
Raw total energy
-87.5246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.1961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Pr2Si2OsRh

Computed at

2025-03-13 00:35:55

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: agm045012313).

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 agm045012313
data_agm045012313
_cell_length_a     8.29841
_cell_length_b     8.29841
_cell_length_c     5.91525
_cell_angle_alpha  69.13932
_cell_angle_beta   110.86068
_cell_angle_gamma  138.25310
_cell_volume       250.75789
_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
  Pr1 Pr 0.83753 0.16247 0.58951 1.00000
  Pr2 Pr 0.16247 0.83753 0.41049 1.00000
  Pr3 Pr 0.66248 0.33752 0.91415 1.00000
  Pr4 Pr 0.33752 0.66248 0.08585 1.00000
  Si1 Si 0.91057 0.08943 0.16696 1.00000
  Si2 Si 0.41056 0.58944 0.65432 1.00000
  Si3 Si 0.58944 0.41056 0.34568 1.00000
  Si4 Si 0.08943 0.91057 0.83304 1.00000
  Os1 Os 0.25003 0.25003 0.50000 1.00000
  Os2 Os 0.74997 0.74997 0.50000 1.00000
  Rh1 Rh 0.25001 0.25001 0.00000 1.00000
  Rh2 Rh 0.74999 0.74999 0.00000 1.00000
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