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Rb2Na7Sr3

Alexandria ALEX

Alex-ID: agm025689599 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Na7Sr3
Alex-ID
agm025689599
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
585.12
ų
Cell a
7.6688
Å
Cell b
7.6688
Å
Cell c
12.0855
Å
α angle
73.86
°
β angle
106.14
°
γ angle
119.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Na7Sr3
Rb
2.00 · 16.7%
Na
7.00 · 58.3%
Sr
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
0.0890
eV/atom
Corrected total energy
-15.1684
eV
Raw total energy
-15.1684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_78_spg166

Decomposition

Rb Na Sr

Computed at

2025-05-17 04:15:15

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: agm025689599).

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 agm025689599
data_agm025689599
_cell_length_a     7.66879
_cell_length_b     7.66879
_cell_length_c     12.08546
_cell_angle_alpha  73.85625
_cell_angle_beta   106.14375
_cell_angle_gamma  119.60310
_cell_volume       585.12185
_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 0.33657 0.66343 0.51428 1.00000
  Rb2 Rb 0.66343 0.33657 0.48572 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.08166 0.37648 0.78976 1.00000
  Na3 Na 0.62352 0.91834 0.78976 1.00000
  Na4 Na 0.60896 0.39104 0.78611 1.00000
  Na5 Na 0.91834 0.62352 0.21024 1.00000
  Na6 Na 0.39104 0.60896 0.21389 1.00000
  Na7 Na 0.37648 0.08166 0.21024 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.14407 0.85593 0.90811 1.00000
  Sr3 Sr 0.85593 0.14407 0.09189 1.00000
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