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PrAlSi

Alexandria ALEX

Alex-ID: agm070604166 · Space group: I-4m2 (#119)

Basic Information

Formula
PrAlSi
Alex-ID
agm070604166
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
132.92
ų
Cell a
7.9247
Å
Cell b
7.9247
Å
Cell c
7.9247
Å
α angle
148.83
°
β angle
148.83
°
γ angle
44.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAlSi
Pr
2.00 · 33.3%
Al
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.6349
eV/atom
Corrected total energy
-31.7142
eV
Raw total energy
-31.7142
eV

Electronic Structure

Indirect band gap
0.0830
eV
Direct band gap
0.1286
eV
DOS at Fermi level
0.5761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_619_spg9

Decomposition

PrAlSi

Computed at

2025-04-13 21:02:45

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: agm070604166).

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 agm070604166
data_agm070604166
_cell_length_a     7.92472
_cell_length_b     7.92472
_cell_length_c     7.92472
_cell_angle_alpha  148.82996
_cell_angle_beta   148.82996
_cell_angle_gamma  44.66166
_cell_volume       132.91934
_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 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.33552 0.83552 0.50000 1.00000
  Al2 Al 0.16448 0.66448 0.50000 1.00000
  Si1 Si 0.41948 0.41948 0.00000 1.00000
  Si2 Si 0.58052 0.58052 0.00000 1.00000
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