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Pa3Al7Fe4

Alexandria ALEX

Alex-ID: agm005705785 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Al7Fe4
Alex-ID
agm005705785
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.06
ų
Cell a
4.1330
Å
Cell b
7.5327
Å
Cell c
8.4610
Å
α angle
68.81
°
β angle
75.86
°
γ angle
74.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Al7Fe4
Pa
3.00 · 21.4%
Al
7.00 · 50.0%
Fe
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.3311
eV/atom
Corrected total energy
-93.2003
eV
Raw total energy
-93.2003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
12.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Pa(Al2Fe)4 PaAl2Fe PaAlFe

Computed at

2023-06-29 16:22:21.288353

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: agm005705785).

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 agm005705785
data_agm005705785
_cell_length_a     4.13298
_cell_length_b     7.53269
_cell_length_c     8.46096
_cell_angle_alpha  68.80603
_cell_angle_beta   75.86317
_cell_angle_gamma  74.07753
_cell_volume       233.05998
_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 0.30461 0.18527 0.20552 1.00000
  Pa2 Pa 0.69539 0.81473 0.79448 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.32055 0.83758 0.52133 1.00000
  Al2 Al 0.48615 0.23782 0.78987 1.00000
  Al3 Al 0.84977 0.38537 0.91509 1.00000
  Al4 Al 0.67945 0.16242 0.47867 1.00000
  Al5 Al 0.15023 0.61463 0.08491 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.51385 0.76218 0.21013 1.00000
  Fe1 Fe 0.68407 0.42436 0.20751 1.00000
  Fe2 Fe 0.31593 0.57564 0.79249 1.00000
  Fe3 Fe 0.90378 0.84497 0.34746 1.00000
  Fe4 Fe 0.09622 0.15503 0.65254 1.00000
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