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Rb4ThI8

Alexandria ALEX

Alex-ID: agm097490865 · Space group: P1 (#1)

Basic Information

Formula
Rb4ThI8
Alex-ID
agm097490865
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
807.73
ų
Cell a
8.7135
Å
Cell b
10.7955
Å
Cell c
10.6181
Å
α angle
54.17
°
β angle
92.11
°
γ angle
94.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4ThI8
Rb
4.00 · 30.8%
Th
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-1.3767
eV/atom
Corrected total energy
-41.5913
eV
Raw total energy
-41.5913
eV

Electronic Structure

Indirect band gap
2.6711
eV
Direct band gap
2.6742
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1060
μB

Additional Information

Prototype ID

AB4C8_898_spg1

Decomposition

Rb2ThI6 RbI

Computed at

2025-06-18 06:15:12

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: agm097490865).

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 agm097490865
data_agm097490865
_cell_length_a     8.71353
_cell_length_b     10.79551
_cell_length_c     10.61808
_cell_angle_alpha  54.17148
_cell_angle_beta   92.11391
_cell_angle_gamma  94.09522
_cell_volume       807.72617
_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 0.84521 0.97381 0.68501 1.00000
  Rb2 Rb 0.08552 0.04222 0.28039 1.00000
  Rb3 Rb 0.30095 0.58216 0.03058 1.00000
  Rb4 Rb 0.19701 0.44161 0.60739 1.00000
  Th1 Th 0.56466 0.99069 0.05120 1.00000
  I1 I 0.44941 0.08003 0.73213 1.00000
  I2 I 0.41483 0.27677 0.98579 1.00000
  I3 I 0.09243 0.71620 0.68283 1.00000
  I4 I 0.25519 0.79934 0.19375 1.00000
  I5 I 0.87249 0.17424 0.90161 1.00000
  I6 I 0.06393 0.30990 0.37319 1.00000
  I7 I 0.69686 0.70691 0.10506 1.00000
  I8 I 0.66151 0.90613 0.37106 1.00000
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