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RbBaSI

Alexandria ALEX

Alex-ID: agm005199481 · Space group: R3m (#160)

Basic Information

Formula
RbBaSI
Alex-ID
agm005199481
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
166.73
ų
Cell a
4.7019
Å
Cell b
4.7023
Å
Cell c
9.1207
Å
α angle
90.00
°
β angle
104.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBaSI
Rb
1.00 · 25.0%
Ba
1.00 · 25.0%
S
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-1.8209
eV/atom
Corrected total energy
-15.8513
eV
Raw total energy
-15.1879
eV

Electronic Structure

Indirect band gap
3.0250
eV
Direct band gap
3.1743
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1107
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

RbI BaS

Computed at

2022-07-10 18:51:23.305535

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: agm005199481).

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 agm005199481
data_agm005199481
_cell_length_a     4.70189
_cell_length_b     4.70226
_cell_length_c     9.12068
_cell_angle_alpha  90.00223
_cell_angle_beta   104.93628
_cell_angle_gamma  119.99542
_cell_volume       166.73083
_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 0.11060 0.95327 0.07918 1.00000
  Ba1 Ba 0.50475 0.15019 0.67032 1.00000
  S1 S 0.28466 0.54015 0.84025 1.00000
  I1 I 0.97789 0.38719 0.37990 1.00000
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