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Na2ReN3

Alexandria ALEX

Alex-ID: agm005694700 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2ReN3
Alex-ID
agm005694700
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
198.96
ų
Cell a
6.3497
Å
Cell b
5.6328
Å
Cell c
6.3497
Å
α angle
90.00
°
β angle
118.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ReN3
Na
4.00 · 33.3%
Re
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4558
eV/atom
Corrected total energy
-83.3566
eV
Raw total energy
-83.3566
eV

Electronic Structure

Indirect band gap
1.5658
eV
Direct band gap
1.6913
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

Na2ReN3

Computed at

2023-08-23 21:20:56.889006

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: agm005694700).

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 agm005694700
data_agm005694700
_cell_length_a     6.34969
_cell_length_b     5.63277
_cell_length_c     6.34969
_cell_angle_alpha  90.00000
_cell_angle_beta   118.83037
_cell_angle_gamma  90.00000
_cell_volume       198.95598
_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 0.17359 0.46420 0.50112 1.00000
  Na2 Na 0.49888 0.96420 0.82641 1.00000
  Na3 Na 0.50112 0.46420 0.17359 1.00000
  Na4 Na 0.82641 0.96420 0.49888 1.00000
  Re1 Re 0.15070 0.95047 0.15070 1.00000
  Re2 Re 0.84930 0.45047 0.84930 1.00000
  N1 N 0.16588 0.02400 0.42941 1.00000
  N2 N 0.57059 0.52400 0.83412 1.00000
  N3 N 0.42941 0.02400 0.16588 1.00000
  N4 N 0.83412 0.52400 0.57059 1.00000
  N5 N 0.10490 0.61511 0.10490 1.00000
  N6 N 0.89510 0.11511 0.89510 1.00000
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