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Pr3(AlSi)4

Alexandria ALEX

Alex-ID: agm002249059 · Space group: P-1 (#2)

Basic Information

Formula
Pr3(AlSi)4
Alex-ID
agm002249059
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.29
ų
Cell a
4.2188
Å
Cell b
4.1851
Å
Cell c
13.2782
Å
α angle
99.30
°
β angle
95.40
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(AlSi)4
Pr
3.00 · 27.3%
Si
4.00 · 36.4%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.4847
eV/atom
Corrected total energy
-56.3576
eV
Raw total energy
-56.3576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

PrAlSi Si Al

Computed at

2018-10-21 10:25:30

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: agm002249059).

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 agm002249059
data_agm002249059
_cell_length_a     4.21882
_cell_length_b     4.18507
_cell_length_c     13.27819
_cell_angle_alpha  99.29997
_cell_angle_beta   95.39920
_cell_angle_gamma  90.17671
_cell_volume       230.29269
_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 0.91881 0.35647 0.71804 1.00000
  Pr2 Pr 0.08118 0.64350 0.28196 1.00000
  Pr3 Pr 0.99999 0.99999 1.00000 1.00000
  Si1 Si 0.46830 0.45358 0.90853 1.00000
  Si2 Si 0.53168 0.54640 0.09147 1.00000
  Si3 Si 0.35752 0.80971 0.62332 1.00000
  Si4 Si 0.64246 0.19026 0.37668 1.00000
  Al1 Al 0.45104 0.90401 0.81233 1.00000
  Al2 Al 0.21488 0.24864 0.49946 1.00000
  Al3 Al 0.78510 0.75133 0.50054 1.00000
  Al4 Al 0.54895 0.09596 0.18767 1.00000
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