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PaAlFeSi2

Alexandria ALEX

Alex-ID: agm005005877 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
PaAlFeSi2
Alex-ID
agm005005877
Elements
4
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
162.19
ų
Cell a
5.4724
Å
Cell b
5.4016
Å
Cell c
5.4870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAlFeSi2
Pa
2.00 · 20.0%
Al
2.00 · 20.0%
Fe
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1907
eV/atom
Formation energy
-0.3676
eV/atom
Corrected total energy
-68.7815
eV
Raw total energy
-68.7815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
9.4615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1548_spg13

Decomposition

Pa3Fe2Si7 PaAlSi PaFeSi2 Al13Fe4

Computed at

2022-07-03 21:25:29.149167

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: agm005005877).

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 agm005005877
data_agm005005877
_cell_length_a     5.47238
_cell_length_b     5.40156
_cell_length_c     5.48699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.19211
_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 0.23173 0.25000 0.50000 1.00000
  Pa2 Pa 0.76827 0.75000 0.50000 1.00000
  Al1 Al 0.63551 0.75000 0.00000 1.00000
  Al2 Al 0.36449 0.25000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.74498 0.25000 0.74182 1.00000
  Si2 Si 0.74498 0.25000 0.25818 1.00000
  Si3 Si 0.25502 0.75000 0.74182 1.00000
  Si4 Si 0.25502 0.75000 0.25818 1.00000
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