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Pa2AlFe4Si3

Alexandria ALEX

Alex-ID: agm004522981 · Space group: P-4m2 (#115)

Basic Information

Formula
Pa2AlFe4Si3
Alex-ID
agm004522981
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
149.55
ų
Cell a
3.9262
Å
Cell b
3.9262
Å
Cell c
9.7011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AlFe4Si3
Pa
2.00 · 20.0%
Al
1.00 · 10.0%
Fe
4.00 · 40.0%
Si
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.5386
eV/atom
Corrected total energy
-78.2491
eV
Raw total energy
-78.2491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5169
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

AlFe Pa(FeSi)2 PaAlFe

Computed at

2022-06-21 02:09:13.341390

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: agm004522981).

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 agm004522981
data_agm004522981
_cell_length_a     3.92625
_cell_length_b     3.92625
_cell_length_c     9.70113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.54687
_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
  Pa1 Pa 0.50000 0.00000 0.24389 1.00000
  Pa2 Pa 0.00000 0.50000 0.75611 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.64539 1.00000
  Fe4 Fe 0.00000 0.50000 0.35461 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.88079 1.00000
  Si3 Si 0.00000 0.50000 0.11921 1.00000
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