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RbSr9Ga2

Alexandria ALEX

Alex-ID: agm101893403 · Space group: P6/mmm (#191)

Basic Information

Formula
RbSr9Ga2
Alex-ID
agm101893403
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
629.01
ų
Cell a
11.7500
Å
Cell b
11.7500
Å
Cell c
5.2513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSr9Ga2
Rb
1.00 · 8.3%
Sr
9.00 · 75.0%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-0.0444
eV/atom
Corrected total energy
-22.7651
eV
Raw total energy
-22.7651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
21.7593
Total magnetisation
0.0871
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Sr8Ga7 Rb Sr

Computed at

2025-05-19 15:46:13

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: agm101893403).

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 agm101893403
data_agm101893403
_cell_length_a     11.75004
_cell_length_b     11.75004
_cell_length_c     5.25129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.82065
_cell_volume       629.00946
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.22006 0.77994 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.22097 0.44211 0.50000 1.00000
  Sr5 Sr 0.77994 0.22006 0.50000 1.00000
  Sr6 Sr 0.44211 0.22097 0.50000 1.00000
  Sr7 Sr 0.77903 0.55789 0.50000 1.00000
  Sr8 Sr 0.50000 0.00000 0.00000 1.00000
  Sr9 Sr 0.55789 0.77903 0.50000 1.00000
  Ga1 Ga 0.33294 0.66706 0.00000 1.00000
  Ga2 Ga 0.66706 0.33294 0.00000 1.00000
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