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Pa3Re

Alexandria ALEX

Alex-ID: agm001829162 · Space group: Pmm2 (#25)

Basic Information

Formula
Pa3Re
Alex-ID
agm001829162
Elements
2
Sites
4
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
87.79
ų
Cell a
3.1629
Å
Cell b
5.1034
Å
Cell c
5.4386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Re
Re
1.00 · 25.0%
Pa
3.00 · 75.0%

Energy & Stability

Energy above hull
0.2401
eV/atom
Formation energy
0.1573
eV/atom
Corrected total energy
-40.3151
eV
Raw total energy
-40.3151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
6.1532
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB3_0_spg25

Decomposition

Pa2Re Pa

Computed at

2021-07-19 05:19:43

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: agm001829162).

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 agm001829162
data_agm001829162
_cell_length_a     3.16288
_cell_length_b     5.10344
_cell_length_c     5.43857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       87.78714
_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
  Re1 Re 0.00000 0.00000 0.07161 1.00000
  Pa1 Pa 0.50000 0.00000 0.55062 1.00000
  Pa2 Pa 0.50000 0.50000 0.78325 1.00000
  Pa3 Pa 0.00000 0.50000 0.26119 1.00000
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