Navigation

HEAS Data Platform · Materials Science Database

Pr2Si5Os3

Alexandria ALEX

Alex-ID: agm028047433 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pr2Si5Os3
Alex-ID
agm028047433
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
347.05
ų
Cell a
8.3486
Å
Cell b
8.3486
Å
Cell c
8.3486
Å
α angle
139.40
°
β angle
107.89
°
γ angle
86.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si5Os3
Pr
4.00 · 20.0%
Si
10.00 · 50.0%
Os
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.6686
eV/atom
Corrected total energy
-154.1165
eV
Raw total energy
-154.1165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1785
eV
DOS at Fermi level
4.6911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

Pr2Si5Os3

Computed at

2024-10-15 18:12:33.160315

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: agm028047433).

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 agm028047433
data_agm028047433
_cell_length_a     8.34857
_cell_length_b     8.34857
_cell_length_c     8.34857
_cell_angle_alpha  139.39871
_cell_angle_beta   107.89472
_cell_angle_gamma  86.18555
_cell_volume       347.05301
_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 0.40134 0.13384 0.26750 1.00000
  Pr2 Pr 0.86634 0.63384 0.23250 1.00000
  Pr3 Pr 0.59866 0.86616 0.73250 1.00000
  Pr4 Pr 0.13366 0.36616 0.76750 1.00000
  Si1 Si 0.73891 0.40273 0.33618 1.00000
  Si2 Si 0.06655 0.90273 0.16382 1.00000
  Si3 Si 0.26109 0.59727 0.66382 1.00000
  Si4 Si 0.93345 0.09727 0.83618 1.00000
  Si5 Si 0.50000 0.25000 0.75000 1.00000
  Si6 Si 0.50000 0.75000 0.25000 1.00000
  Si7 Si 0.21120 0.96120 0.75000 1.00000
  Si8 Si 0.78880 0.03880 0.25000 1.00000
  Si9 Si 0.78880 0.53880 0.75000 1.00000
  Si10 Si 0.21120 0.46120 0.25000 1.00000
  Os1 Os 0.45216 0.35467 0.09749 1.00000
  Os2 Os 0.25719 0.85467 0.40251 1.00000
  Os3 Os 0.54784 0.64533 0.90251 1.00000
  Os4 Os 0.74281 0.14533 0.59749 1.00000
  Os5 Os 0.00000 0.75000 0.75000 1.00000
  Os6 Os 0.00000 0.25000 0.25000 1.00000
Get direct link