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Na7ReN3

Alexandria ALEX

Alex-ID: agm005990367 · Space group: Cm (#8)

Basic Information

Formula
Na7ReN3
Alex-ID
agm005990367
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
253.93
ų
Cell a
6.9149
Å
Cell b
6.9786
Å
Cell c
6.9808
Å
α angle
77.87
°
β angle
60.31
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7ReN3
Na
7.00 · 63.6%
Re
1.00 · 9.1%
N
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-47.6054
eV
Raw total energy
-47.6054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

Na4ReN3 Na

Computed at

2023-08-12 07:17:29.666333

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: agm005990367).

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 agm005990367
data_agm005990367
_cell_length_a     6.91489
_cell_length_b     6.97857
_cell_length_c     6.98079
_cell_angle_alpha  77.87299
_cell_angle_beta   60.31152
_cell_angle_gamma  60.30158
_cell_volume       253.92686
_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 0.31564 0.92711 0.44161 1.00000
  Na2 Na 0.30175 0.57669 0.81980 1.00000
  Na3 Na 0.84390 0.93224 0.37996 1.00000
  Na4 Na 0.27858 0.08379 0.85485 1.00000
  Na5 Na 0.78278 0.08379 0.85485 1.00000
  Na6 Na 0.37257 0.41979 0.33400 1.00000
  Na7 Na 0.87365 0.41979 0.33400 1.00000
  Re1 Re 0.84902 0.58870 0.71326 1.00000
  N1 N 0.02251 0.29284 0.66215 1.00000
  N2 N 0.59516 0.72890 0.63716 1.00000
  N3 N 0.03878 0.72890 0.63716 1.00000
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