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PaFeSi

Alexandria ALEX

Alex-ID: agm003283085 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PaFeSi
Alex-ID
agm003283085
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
104.20
ų
Cell a
3.8772
Å
Cell b
3.8772
Å
Cell c
7.4170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFeSi
Si
2.00 · 33.3%
Pa
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6204
eV/atom
Corrected total energy
-50.5810
eV
Raw total energy
-50.5810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0653
eV
DOS at Fermi level
4.3196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

PaFeSi

Computed at

2022-01-13 19:58:44

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: agm003283085).

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 agm003283085
data_agm003283085
_cell_length_a     3.87719
_cell_length_b     3.87719
_cell_length_c     7.41702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.83723
_cell_volume       104.20485
_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
  Si1 Si 0.87440 0.12560 0.75000 1.00000
  Si2 Si 0.12560 0.87440 0.25000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.75426 0.24574 0.25000 1.00000
  Fe2 Fe 0.24574 0.75426 0.75000 1.00000
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