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Pa2AlFe5B2

Alexandria ALEX

Alex-ID: agm005138649 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pa2AlFe5B2
Alex-ID
agm005138649
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
250.92
ų
Cell a
3.0658
Å
Cell b
9.0467
Å
Cell c
9.0467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AlFe5B2
Pa
4.00 · 20.0%
Al
2.00 · 10.0%
Fe
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.4186
eV/atom
Corrected total energy
-165.1948
eV
Raw total energy
-165.1948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.8672
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Pa3Fe7B2 Pa2Al2Fe3 PaFe3B2 AlFe4

Computed at

2022-07-14 12:58:35.935282

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: agm005138649).

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 agm005138649
data_agm005138649
_cell_length_a     3.06582
_cell_length_b     9.04672
_cell_length_c     9.04672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.91608
_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 0.00000 0.67719 0.17719 1.00000
  Pa2 Pa 0.00000 0.32281 0.82281 1.00000
  Pa3 Pa 0.00000 0.17719 0.32281 1.00000
  Pa4 Pa 0.00000 0.82281 0.67719 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.22533 0.07070 1.00000
  Fe2 Fe 0.50000 0.77467 0.92930 1.00000
  Fe3 Fe 0.50000 0.07070 0.77467 1.00000
  Fe4 Fe 0.50000 0.72533 0.42930 1.00000
  Fe5 Fe 0.50000 0.92930 0.22533 1.00000
  Fe6 Fe 0.50000 0.27467 0.57070 1.00000
  Fe7 Fe 0.50000 0.57070 0.72533 1.00000
  Fe8 Fe 0.50000 0.42930 0.27467 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11869 0.61869 1.00000
  B2 B 0.00000 0.88131 0.38131 1.00000
  B3 B 0.00000 0.61869 0.88131 1.00000
  B4 B 0.00000 0.38131 0.11869 1.00000
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