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PaReTc

Alexandria ALEX

Alex-ID: agm005691992 · Space group: Amm2 (#38)

Basic Information

Formula
PaReTc
Alex-ID
agm005691992
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
222.80
ų
Cell a
5.6678
Å
Cell b
5.6678
Å
Cell c
8.5950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaReTc
Pa
4.00 · 33.3%
Re
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-131.5795
eV
Raw total energy
-131.5795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.6150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

PaReTc

Computed at

2023-06-18 13:03:59.173888

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: agm005691992).

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 agm005691992
data_agm005691992
_cell_length_a     5.66783
_cell_length_b     5.66783
_cell_length_c     8.59500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.20396
_cell_volume       222.79716
_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 0.66638 0.33365 0.67950 1.00000
  Pa2 Pa 0.33288 0.66713 0.82166 1.00000
  Pa3 Pa 0.33288 0.66713 0.17834 1.00000
  Pa4 Pa 0.66638 0.33365 0.32050 1.00000
  Re1 Re 0.99867 0.00134 0.75169 1.00000
  Re2 Re 0.99867 0.00134 0.24831 1.00000
  Re3 Re 0.17155 0.33879 0.50000 1.00000
  Re4 Re 0.66121 0.82845 0.50000 1.00000
  Tc1 Tc 0.17212 0.82789 0.50000 1.00000
  Tc2 Tc 0.82738 0.65818 0.00000 1.00000
  Tc3 Tc 0.34182 0.17261 0.00000 1.00000
  Tc4 Tc 0.83027 0.16972 0.00000 1.00000
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