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PaFe3Re2

Alexandria ALEX

Alex-ID: agm071998227 · Space group: P6/mmm (#191)

Basic Information

Formula
PaFe3Re2
Alex-ID
agm071998227
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
93.18
ų
Cell a
4.9571
Å
Cell b
4.9571
Å
Cell c
4.3788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFe3Re2
Pa
1.00 · 16.7%
Fe
3.00 · 50.0%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-59.3987
eV
Raw total energy
-59.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.0374
Total magnetisation
5.6930
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

PaFe Fe7Re6 PaRe2

Computed at

2024-09-13 13:57:22.682927

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: agm071998227).

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 agm071998227
data_agm071998227
_cell_length_a     4.95708
_cell_length_b     4.95708
_cell_length_c     4.37880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       93.18324
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.33333 0.66667 0.00000 1.00000
  Re2 Re 0.66667 0.33333 0.00000 1.00000
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