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RbBa4I8

Alexandria ALEX

Alex-ID: agm097906233 · Space group: Pm (#6)

Basic Information

Formula
RbBa4I8
Alex-ID
agm097906233
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
828.59
ų
Cell a
4.8966
Å
Cell b
14.0633
Å
Cell c
14.8379
Å
α angle
125.81
°
β angle
90.09
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa4I8
Rb
1.00 · 7.7%
Ba
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-1.6023
eV/atom
Corrected total energy
-41.8900
eV
Raw total energy
-41.8900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.4810
Total magnetisation
0.0703
μB

Additional Information

Prototype ID

AB4C8_1439_spg8

Decomposition

RbBa2I5 BaI2 Ba

Computed at

2025-06-18 06:58:07

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: agm097906233).

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 agm097906233
data_agm097906233
_cell_length_a     4.89660
_cell_length_b     14.06328
_cell_length_c     14.83792
_cell_angle_alpha  125.81293
_cell_angle_beta   90.09493
_cell_angle_gamma  89.86464
_cell_volume       828.58617
_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 0.19207 0.88199 0.81566 1.00000
  Ba1 Ba 0.19096 0.05277 0.22805 1.00000
  Ba2 Ba 0.69213 0.13900 0.66911 1.00000
  Ba3 Ba 0.19115 0.35727 0.05087 1.00000
  Ba4 Ba 0.19130 0.61604 0.41938 1.00000
  I1 I 0.69139 0.09832 0.41355 1.00000
  I2 I 0.69204 0.13398 0.90221 1.00000
  I3 I 0.69083 0.56223 0.22457 1.00000
  I4 I 0.69194 0.66673 0.60942 1.00000
  I5 I 0.20052 0.30880 0.25618 1.00000
  I6 I 0.19134 0.35352 0.81201 1.00000
  I7 I 0.69134 0.90442 0.02796 1.00000
  I8 I 0.19298 0.92492 0.57102 1.00000
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