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PrAlSi2Os

Alexandria ALEX

Alex-ID: agm005019831 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
PrAlSi2Os
Alex-ID
agm005019831
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
87.64
ų
Cell a
3.9976
Å
Cell b
3.9976
Å
Cell c
6.1699
Å
α angle
108.90
°
β angle
108.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAlSi2Os
Pr
1.00 · 20.0%
Al
1.00 · 20.0%
Si
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.5966
eV/atom
Corrected total energy
-33.5883
eV
Raw total energy
-33.5883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3094
eV
DOS at Fermi level
2.1254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

PrSi3Os PrSi2Os Pr10Si17 Al2Os

Computed at

2022-07-03 21:20:53.250432

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: agm005019831).

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 agm005019831
data_agm005019831
_cell_length_a     3.99764
_cell_length_b     3.99764
_cell_length_c     6.16991
_cell_angle_alpha  108.90276
_cell_angle_beta   108.90276
_cell_angle_gamma  90.00000
_cell_volume       87.64489
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61421 0.61421 0.22841 1.00000
  Si2 Si 0.38579 0.38579 0.77159 1.00000
  Os1 Os 0.75000 0.25000 0.50000 1.00000
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