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RbBa2In2I7

Alexandria ALEX

Alex-ID: agm004589028 · Space group: Imm2 (#44)

Basic Information

Formula
RbBa2In2I7
Alex-ID
agm004589028
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
669.45
ų
Cell a
6.9462
Å
Cell b
6.9319
Å
Cell c
14.7439
Å
α angle
103.60
°
β angle
103.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa2In2I7
Rb
1.00 · 8.3%
Ba
2.00 · 16.7%
In
2.00 · 16.7%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-1.2491
eV/atom
Corrected total energy
-36.1927
eV
Raw total energy
-36.1927
eV

Electronic Structure

Indirect band gap
1.9765
eV
Direct band gap
1.9765
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

RbBa2I5 InI

Computed at

2022-06-26 04:54:57.073758

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: agm004589028).

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 agm004589028
data_agm004589028
_cell_length_a     6.94620
_cell_length_b     6.93193
_cell_length_c     14.74387
_cell_angle_alpha  103.59811
_cell_angle_beta   103.62477
_cell_angle_gamma  90.00000
_cell_volume       669.45420
_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 0.00002 0.18592 0.00003 1.00000
  Ba1 Ba 0.37891 0.37569 0.75782 1.00000
  Ba2 Ba 0.62108 0.61809 0.24217 1.00000
  In1 In 0.24844 0.73738 0.49688 1.00000
  In2 In 0.75151 0.24112 0.50303 1.00000
  I1 I 0.37037 0.86417 0.74075 1.00000
  I2 I 0.74515 0.73610 0.49031 1.00000
  I3 I 0.11090 0.60330 0.22180 1.00000
  I4 I 0.62965 0.12363 0.25930 1.00000
  I5 I 0.25483 0.24532 0.50965 1.00000
  I6 I 0.88912 0.38170 0.77824 1.00000
  I7 I 0.50001 0.38727 0.00003 1.00000
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