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Pa(AlFe)2

Alexandria ALEX

Alex-ID: agm003400007 · Space group: Cmcm (#63)

Basic Information

Formula
Pa(AlFe)2
Alex-ID
agm003400007
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
156.93
ų
Cell a
3.7247
Å
Cell b
3.8122
Å
Cell c
11.2151
Å
α angle
99.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(AlFe)2
Pa
2.00 · 20.0%
Al
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.2629
eV/atom
Corrected total energy
-70.4594
eV
Raw total energy
-70.4594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
7.5569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_98_spg63

Decomposition

PaAlFe AlFe

Computed at

2022-02-09 17:41:04.101726

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: agm003400007).

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 agm003400007
data_agm003400007
_cell_length_a     3.72467
_cell_length_b     3.81222
_cell_length_c     11.21506
_cell_angle_alpha  99.78870
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.92726
_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 0.25000 0.63302 0.26440 1.00000
  Pa2 Pa 0.75000 0.36698 0.73560 1.00000
  Al1 Al 0.25000 0.95012 0.90072 1.00000
  Al2 Al 0.75000 0.04988 0.09928 1.00000
  Al3 Al 0.25000 0.25019 0.50035 1.00000
  Al4 Al 0.75000 0.74981 0.49965 1.00000
  Fe1 Fe 0.25000 0.82633 0.65306 1.00000
  Fe2 Fe 0.75000 0.17367 0.34694 1.00000
  Fe3 Fe 0.25000 0.53251 0.06626 1.00000
  Fe4 Fe 0.75000 0.46749 0.93374 1.00000
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