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Pa3ReTc

Alexandria ALEX

Alex-ID: agm003715134 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pa3ReTc
Alex-ID
agm003715134
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
240.14
ų
Cell a
6.7065
Å
Cell b
6.7065
Å
Cell c
7.2803
Å
α angle
62.57
°
β angle
62.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3ReTc
Pa
6.00 · 60.0%
Re
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2833
eV/atom
Formation energy
0.0996
eV/atom
Corrected total energy
-101.6247
eV
Raw total energy
-101.6247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1691_spg148

Decomposition

Pa2Re PaTc

Computed at

2022-04-18 02:19:13.281812

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: agm003715134).

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 agm003715134
data_agm003715134
_cell_length_a     6.70648
_cell_length_b     6.70648
_cell_length_c     7.28028
_cell_angle_alpha  62.57465
_cell_angle_beta   62.57465
_cell_angle_gamma  60.00000
_cell_volume       240.14313
_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 0.14280 0.35381 0.75672 1.00000
  Pa2 Pa 0.74667 0.14280 0.75672 1.00000
  Pa3 Pa 0.64619 0.25333 0.24328 1.00000
  Pa4 Pa 0.25333 0.85720 0.24328 1.00000
  Pa5 Pa 0.85720 0.64619 0.24328 1.00000
  Pa6 Pa 0.35381 0.74667 0.75672 1.00000
  Re1 Re 0.31832 0.31832 0.04505 1.00000
  Re2 Re 0.68168 0.68168 0.95495 1.00000
  Tc1 Tc 0.16474 0.16474 0.50579 1.00000
  Tc2 Tc 0.83526 0.83526 0.49421 1.00000
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