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Pa3Fe

Alexandria ALEX

Alex-ID: agm005543301 · Space group: Pnma (#62)

Basic Information

Formula
Pa3Fe
Alex-ID
agm005543301
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
351.46
ų
Cell a
5.7700
Å
Cell b
6.6383
Å
Cell c
9.1758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Fe
Pa
12.00 · 75.0%
Fe
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.1353
eV/atom
Corrected total energy
-150.0006
eV
Raw total energy
-150.0006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
24.3512
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_62_spg62

Decomposition

Pa2Fe Pa

Computed at

2023-05-28 17:53:38.334354

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: agm005543301).

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 agm005543301
data_agm005543301
_cell_length_a     5.77003
_cell_length_b     6.63826
_cell_length_c     9.17575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.45854
_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 0.14657 0.04971 0.75000 1.00000
  Pa2 Pa 0.64657 0.45029 0.25000 1.00000
  Pa3 Pa 0.35343 0.54971 0.75000 1.00000
  Pa4 Pa 0.85343 0.95029 0.25000 1.00000
  Pa5 Pa 0.63766 0.16507 0.93975 1.00000
  Pa6 Pa 0.13766 0.33493 0.06025 1.00000
  Pa7 Pa 0.86234 0.66507 0.56025 1.00000
  Pa8 Pa 0.36234 0.83493 0.43975 1.00000
  Pa9 Pa 0.36234 0.83493 0.06025 1.00000
  Pa10 Pa 0.86234 0.66507 0.93975 1.00000
  Pa11 Pa 0.13766 0.33493 0.43975 1.00000
  Pa12 Pa 0.63766 0.16507 0.56025 1.00000
  Fe1 Fe 0.58857 0.86683 0.75000 1.00000
  Fe2 Fe 0.08857 0.63317 0.25000 1.00000
  Fe3 Fe 0.91143 0.36683 0.75000 1.00000
  Fe4 Fe 0.41143 0.13317 0.25000 1.00000
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