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Pa2Fe3ReB12

Alexandria ALEX

Alex-ID: agm004499640 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Fe3ReB12
Alex-ID
agm004499640
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.45
ų
Cell a
8.0712
Å
Cell b
8.0712
Å
Cell c
8.0712
Å
α angle
40.67
°
β angle
40.67
°
γ angle
40.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Fe3ReB12
Pa
2.00 · 11.1%
Fe
3.00 · 16.7%
Re
1.00 · 5.6%
B
12.00 · 66.7%

Energy & Stability

Energy above hull
0.6304
eV/atom
Formation energy
0.0561
eV/atom
Corrected total energy
-135.9528
eV
Raw total energy
-135.9528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
6.5966
Total magnetisation
6.5032
μB

Additional Information

Prototype ID

AB2C3D12_111_spg166

Decomposition

ReB2 Pa(FeB3)2 PaReB4

Computed at

2022-06-18 21:54:15.948824

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: agm004499640).

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 agm004499640
data_agm004499640
_cell_length_a     8.07115
_cell_length_b     8.07115
_cell_length_c     8.07115
_cell_angle_alpha  40.66758
_cell_angle_beta   40.66758
_cell_angle_gamma  40.66758
_cell_volume       201.44691
_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 0.63524 0.63524 0.63524 1.00000
  Pa2 Pa 0.36476 0.36476 0.36476 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  B1 B 0.34305 0.34305 0.02403 1.00000
  B2 B 0.92758 0.92758 0.35727 1.00000
  B3 B 0.35727 0.92758 0.92758 1.00000
  B4 B 0.02403 0.34305 0.34305 1.00000
  B5 B 0.92758 0.35727 0.92758 1.00000
  B6 B 0.34305 0.02403 0.34305 1.00000
  B7 B 0.65695 0.65695 0.97597 1.00000
  B8 B 0.07242 0.07242 0.64273 1.00000
  B9 B 0.64273 0.07242 0.07242 1.00000
  B10 B 0.97597 0.65695 0.65695 1.00000
  B11 B 0.07242 0.64273 0.07242 1.00000
  B12 B 0.65695 0.97597 0.65695 1.00000
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