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Pa(Al2Fe)3

Alexandria ALEX

Alex-ID: agm006098685 · Space group: P1 (#1)

Basic Information

Formula
Pa(Al2Fe)3
Alex-ID
agm006098685
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
152.34
ų
Cell a
6.8025
Å
Cell b
8.7257
Å
Cell c
5.2353
Å
α angle
79.80
°
β angle
115.86
°
γ angle
144.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(Al2Fe)3
Pa
1.00 · 10.0%
Al
6.00 · 60.0%
Fe
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-0.2560
eV/atom
Corrected total energy
-59.9198
eV
Raw total energy
-59.9198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.0732
Total magnetisation
0.1442
μB

Additional Information

Prototype ID

AB3C6_1063_spg1

Decomposition

Pa(Al2Fe)4 PaAl2Fe

Computed at

2023-09-07 06:56:47

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: agm006098685).

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 agm006098685
data_agm006098685
_cell_length_a     6.80254
_cell_length_b     8.72573
_cell_length_c     5.23529
_cell_angle_alpha  79.80252
_cell_angle_beta   115.86071
_cell_angle_gamma  144.56915
_cell_volume       152.33758
_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 0.70652 0.85377 0.70782 1.00000
  Al1 Al 0.51942 0.38500 0.69778 1.00000
  Al2 Al 0.19103 0.82738 0.22346 1.00000
  Al3 Al 0.91489 0.20954 0.23747 1.00000
  Al4 Al 0.22232 0.88937 0.72433 1.00000
  Al5 Al 0.86960 0.33789 0.67944 1.00000
  Al6 Al 0.50335 0.49064 0.16739 1.00000
  Fe1 Fe 0.64209 0.29987 0.14462 1.00000
  Fe2 Fe 0.38751 0.69852 0.18386 1.00000
  Fe3 Fe 0.04327 0.00801 0.23382 1.00000
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