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RbSm2(ReN3)2

Alexandria ALEX

Alex-ID: agm004576237 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbSm2(ReN3)2
Alex-ID
agm004576237
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.89
ų
Cell a
6.8447
Å
Cell b
6.2071
Å
Cell c
7.1147
Å
α angle
110.82
°
β angle
81.67
°
γ angle
61.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSm2(ReN3)2
Rb
1.00 · 9.1%
Sm
2.00 · 18.2%
Re
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-0.7791
eV/atom
Corrected total energy
-91.5961
eV
Raw total energy
-91.5960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_317_spg2

Decomposition

RbN3 Rb2ReN3 SmReN2 SmN

Computed at

2022-06-24 12:36:31.227537

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: agm004576237).

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 agm004576237
data_agm004576237
_cell_length_a     6.84467
_cell_length_b     6.20712
_cell_length_c     7.11473
_cell_angle_alpha  110.81972
_cell_angle_beta   81.67097
_cell_angle_gamma  61.96960
_cell_volume       230.88891
_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 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.79238 0.35190 0.77078 1.00000
  Sm2 Sm 0.20762 0.64810 0.22922 1.00000
  Re1 Re 0.11243 0.76690 0.81523 1.00000
  Re2 Re 0.88757 0.23310 0.18477 1.00000
  N1 N 0.38674 0.53368 0.83981 1.00000
  N2 N 0.08052 0.34900 0.19126 1.00000
  N3 N 0.14625 0.86924 0.60787 1.00000
  N4 N 0.91948 0.65100 0.80874 1.00000
  N5 N 0.85375 0.13076 0.39213 1.00000
  N6 N 0.61326 0.46632 0.16019 1.00000
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