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Rb2SrN4

Alexandria ALEX

Alex-ID: agm096797313 · Space group: Imm2 (#44)

Basic Information

Formula
Rb2SrN4
Alex-ID
agm096797313
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
180.29
ų
Cell a
4.0281
Å
Cell b
7.8280
Å
Cell c
6.5639
Å
α angle
114.75
°
β angle
90.07
°
γ angle
104.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SrN4
Rb
2.00 · 28.6%
Sr
1.00 · 14.3%
N
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-38.0091
eV
Raw total energy
-38.0091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.3369
Total magnetisation
0.5809
μB

Additional Information

Prototype ID

AB2C4_4656_spg2

Decomposition

SrN2 Rb RbN3

Computed at

2025-04-11 11:12:00

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: agm096797313).

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 agm096797313
data_agm096797313
_cell_length_a     4.02815
_cell_length_b     7.82800
_cell_length_c     6.56386
_cell_angle_alpha  114.75102
_cell_angle_beta   90.07487
_cell_angle_gamma  104.84975
_cell_volume       180.28666
_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 0.79104 0.93854 0.79123 1.00000
  Rb2 Rb 0.45285 0.26227 0.45236 1.00000
  Sr1 Sr 0.09253 0.54261 0.09269 1.00000
  N1 N 0.46869 0.29460 0.06243 1.00000
  N2 N 0.11327 0.58367 0.70474 1.00000
  N3 N 0.11327 0.58379 0.52216 1.00000
  N4 N 0.46835 0.29452 0.87440 1.00000
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