Navigation

HEAS Data Platform · Materials Science Database

Pa5(ReN6)2

Alexandria ALEX

Alex-ID: agm005652020 · Space group: C2/m (#12)

Basic Information

Formula
Pa5(ReN6)2
Alex-ID
agm005652020
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.89
ų
Cell a
5.8463
Å
Cell b
6.8291
Å
Cell c
7.5588
Å
α angle
105.91
°
β angle
90.00
°
γ angle
115.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5(ReN6)2
Pa
5.00 · 26.3%
Re
2.00 · 10.5%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4522
eV/atom
Corrected total energy
-195.4109
eV
Raw total energy
-195.4109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Pa5(ReN6)2

Computed at

2023-06-26 02:25:30.171649

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: agm005652020).

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 agm005652020
data_agm005652020
_cell_length_a     5.84628
_cell_length_b     6.82909
_cell_length_c     7.55878
_cell_angle_alpha  105.91027
_cell_angle_beta   90.00000
_cell_angle_gamma  115.34337
_cell_volume       259.88939
_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 0.31390 0.62779 0.65128 1.00000
  Pa2 Pa 0.31556 0.63111 0.16336 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.68444 0.36889 0.83664 1.00000
  Pa5 Pa 0.68610 0.37221 0.34872 1.00000
  Re1 Re 0.78398 0.00000 1.00000 1.00000
  Re2 Re 0.21602 1.00000 0.00000 1.00000
  N1 N 0.99794 0.99588 0.19900 1.00000
  N2 N 0.09910 0.66443 0.91354 1.00000
  N3 N 0.56533 0.66443 0.91354 1.00000
  N4 N 0.09257 0.68980 0.42470 1.00000
  N5 N 0.59723 0.68980 0.42470 1.00000
  N6 N 0.50119 0.00238 0.81567 1.00000
  N7 N 0.49881 0.99762 0.18433 1.00000
  N8 N 0.90743 0.31020 0.57530 1.00000
  N9 N 0.40277 0.31020 0.57530 1.00000
  N10 N 0.90090 0.33557 0.08646 1.00000
  N11 N 0.43467 0.33557 0.08646 1.00000
  N12 N 0.00206 0.00412 0.80100 1.00000
Get direct link