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PaFeRu

Alexandria ALEX

Alex-ID: agm005656773 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PaFeRu
Alex-ID
agm005656773
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
96.83
ų
Cell a
4.3676
Å
Cell b
5.8428
Å
Cell c
4.3779
Å
α angle
90.00
°
β angle
119.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFeRu
Pa
2.00 · 33.3%
Fe
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.3263
eV/atom
Corrected total energy
-56.4321
eV
Raw total energy
-56.4321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.4645
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Fe PaRu

Computed at

2023-06-17 07:54:11.851104

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: agm005656773).

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 agm005656773
data_agm005656773
_cell_length_a     4.36762
_cell_length_b     5.84279
_cell_length_c     4.37795
_cell_angle_alpha  90.00000
_cell_angle_beta   119.92204
_cell_angle_gamma  90.00000
_cell_volume       96.82935
_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 0.66700 0.75000 0.83399 1.00000
  Pa2 Pa 0.33300 0.25000 0.16601 1.00000
  Fe1 Fe 0.33151 0.75000 0.16301 1.00000
  Fe2 Fe 0.66849 0.25000 0.83699 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
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