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RbLiReN3

Alexandria ALEX

Alex-ID: agm005028958 · Space group: Cmcm (#63)

Basic Information

Formula
RbLiReN3
Alex-ID
agm005028958
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
200.78
ų
Cell a
5.4588
Å
Cell b
5.7224
Å
Cell c
7.0356
Å
α angle
114.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiReN3
Rb
2.00 · 16.7%
Li
2.00 · 16.7%
Re
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.4235
eV/atom
Corrected total energy
-83.4560
eV
Raw total energy
-83.4560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
1.6634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_390_spg11

Decomposition

RbN6 Re3N Rb2ReN3 Li5ReN4

Computed at

2022-07-06 01:45:30.079889

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: agm005028958).

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 agm005028958
data_agm005028958
_cell_length_a     5.45883
_cell_length_b     5.72237
_cell_length_c     7.03556
_cell_angle_alpha  113.99610
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.77867
_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 0.75000 0.26230 0.52459 1.00000
  Rb2 Rb 0.25000 0.73770 0.47541 1.00000
  Li1 Li 0.25000 0.47565 0.95130 1.00000
  Li2 Li 0.75000 0.52435 0.04870 1.00000
  Re1 Re 0.25000 0.04543 0.09086 1.00000
  Re2 Re 0.75000 0.95457 0.90914 1.00000
  N1 N 0.25000 0.18158 0.36315 1.00000
  N2 N 0.00000 0.23029 1.00000 1.00000
  N3 N 0.50000 0.76971 0.00000 1.00000
  N4 N 0.50000 0.23029 1.00000 1.00000
  N5 N 0.00000 0.76971 0.00000 1.00000
  N6 N 0.75000 0.81842 0.63685 1.00000
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