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Rb2ReN3

Alexandria ALEX

Alex-ID: agm005694679 · Space group: C2/m (#12)

Basic Information

Formula
Rb2ReN3
Alex-ID
agm005694679
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.52
ų
Cell a
6.4940
Å
Cell b
6.9422
Å
Cell c
7.6960
Å
α angle
71.07
°
β angle
65.04
°
γ angle
62.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ReN3
Rb
4.00 · 33.3%
Re
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.3540
eV/atom
Corrected total energy
-80.7293
eV
Raw total energy
-80.7293
eV

Electronic Structure

Indirect band gap
0.3533
eV
Direct band gap
0.3659
eV
DOS at Fermi level
1.8499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_262_spg12

Decomposition

Rb2ReN3

Computed at

2023-08-23 23:47:34.853694

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: agm005694679).

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 agm005694679
data_agm005694679
_cell_length_a     6.49400
_cell_length_b     6.94221
_cell_length_c     7.69596
_cell_angle_alpha  71.07032
_cell_angle_beta   65.04482
_cell_angle_gamma  62.11372
_cell_volume       274.51659
_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
  Rb1 Rb 0.18355 0.42556 0.20734 1.00000
  Rb2 Rb 0.81645 0.57444 0.79266 1.00000
  Rb3 Rb 0.43842 0.78602 0.33714 1.00000
  Rb4 Rb 0.56158 0.21398 0.66286 1.00000
  Re1 Re 0.87929 0.05854 0.18287 1.00000
  Re2 Re 0.12071 0.94146 0.81713 1.00000
  N1 N 0.20905 0.00000 0.00000 1.00000
  N2 N 0.79095 1.00000 1.00000 1.00000
  N3 N 0.13214 0.13570 0.60001 1.00000
  N4 N 0.86786 0.86430 0.39999 1.00000
  N5 N 0.28383 0.66661 0.76572 1.00000
  N6 N 0.71617 0.33339 0.23428 1.00000
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