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PaFe3SiB

Alexandria ALEX

Alex-ID: agm005043629 · Space group: Cmcm (#63)

Basic Information

Formula
PaFe3SiB
Alex-ID
agm005043629
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
157.60
ų
Cell a
5.6546
Å
Cell b
5.1476
Å
Cell c
5.9949
Å
α angle
115.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFe3SiB
Pa
2.00 · 16.7%
Fe
6.00 · 50.0%
Si
2.00 · 16.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-0.3674
eV/atom
Corrected total energy
-98.3837
eV
Raw total energy
-98.3837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.7580
Total magnetisation
4.1267
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

PaFe3B2 Pa2Fe14Si3 Pa(FeB)4 Pa(FeSi)2

Computed at

2022-07-05 12:12:05.095659

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: agm005043629).

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 agm005043629
data_agm005043629
_cell_length_a     5.65464
_cell_length_b     5.14758
_cell_length_c     5.99486
_cell_angle_alpha  115.42520
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.59613
_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 0.75000 0.27650 0.55300 1.00000
  Pa2 Pa 0.25000 0.72350 0.44700 1.00000
  Fe1 Fe 0.25000 0.16775 0.33550 1.00000
  Fe2 Fe 0.00000 0.25140 0.00000 1.00000
  Fe3 Fe 0.50000 0.74860 1.00000 1.00000
  Fe4 Fe 0.50000 0.25140 0.00000 1.00000
  Fe5 Fe 0.00000 0.74860 1.00000 1.00000
  Fe6 Fe 0.75000 0.83225 0.66450 1.00000
  Si1 Si 0.25000 0.37675 0.75350 1.00000
  Si2 Si 0.75000 0.62325 0.24650 1.00000
  B1 B 0.25000 0.97401 0.94801 1.00000
  B2 B 0.75000 0.02599 0.05199 1.00000
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