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Na3ReN3

Alexandria ALEX

Alex-ID: agm005250102 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Na3ReN3
Alex-ID
agm005250102
Elements
3
Sites
14
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
253.97
ų
Cell a
7.6598
Å
Cell b
7.6598
Å
Cell c
4.9983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3ReN3
Na
6.00 · 42.9%
Re
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-0.2295
eV/atom
Corrected total energy
-83.7384
eV
Raw total energy
-83.7384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.8574
Total magnetisation
2.0407
μB

Additional Information

Prototype ID

AB3C3_18_spg176

Decomposition

Na2ReN3 Na5ReN4 Re

Computed at

2023-05-06 17:55:54.077484

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: agm005250102).

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 agm005250102
data_agm005250102
_cell_length_a     7.65977
_cell_length_b     7.65977
_cell_length_c     4.99831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       253.97189
_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
  Na1 Na 0.82921 0.65842 0.25000 1.00000
  Na2 Na 0.82921 0.17079 0.25000 1.00000
  Na3 Na 0.34158 0.17079 0.25000 1.00000
  Na4 Na 0.17079 0.34158 0.75000 1.00000
  Na5 Na 0.17079 0.82921 0.75000 1.00000
  Na6 Na 0.65842 0.82921 0.75000 1.00000
  Re1 Re 0.66667 0.33333 0.75000 1.00000
  Re2 Re 0.33333 0.66667 0.25000 1.00000
  N1 N 0.80287 0.60574 0.75000 1.00000
  N2 N 0.80287 0.19713 0.75000 1.00000
  N3 N 0.39426 0.19713 0.75000 1.00000
  N4 N 0.19713 0.39426 0.25000 1.00000
  N5 N 0.19713 0.80287 0.25000 1.00000
  N6 N 0.60574 0.80287 0.25000 1.00000
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