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Rb4TbI12

Alexandria ALEX

Alex-ID: agm099549219 · Space group: P-1 (#2)

Basic Information

Formula
Rb4TbI12
Alex-ID
agm099549219
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
864.73
ų
Cell a
6.5291
Å
Cell b
12.6582
Å
Cell c
10.9477
Å
α angle
105.23
°
β angle
82.11
°
γ angle
92.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4TbI12
Rb
4.00 · 23.5%
Tb
1.00 · 5.9%
I
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.9381
eV/atom
Corrected total energy
-43.0511
eV
Raw total energy
-43.0511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
8.2828
Total magnetisation
0.8162
μB

Additional Information

Prototype ID

AB4C12_563_spg1

Decomposition

RbI3 Rb3TbI6 TbI3

Computed at

2025-04-21 07:18:06

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: agm099549219).

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 agm099549219
data_agm099549219
_cell_length_a     6.52914
_cell_length_b     12.65817
_cell_length_c     10.94773
_cell_angle_alpha  105.23458
_cell_angle_beta   82.10938
_cell_angle_gamma  92.24005
_cell_volume       864.72964
_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 0.97120 0.80847 0.70285 1.00000
  Rb2 Rb 0.94408 0.78577 0.20433 1.00000
  Rb3 Rb 0.05592 0.21423 0.79567 1.00000
  Rb4 Rb 0.02880 0.19153 0.29715 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  I1 I 0.51272 0.73976 0.52168 1.00000
  I2 I 0.48238 0.75389 0.99395 1.00000
  I3 I 0.48728 0.26024 0.47832 1.00000
  I4 I 0.51762 0.24611 0.00605 1.00000
  I5 I 0.46625 0.53113 0.78701 1.00000
  I6 I 0.53375 0.46887 0.21299 1.00000
  I7 I 0.54000 0.06638 0.78566 1.00000
  I8 I 0.46000 0.93362 0.21434 1.00000
  I9 I 0.00000 0.50000 0.50000 1.00000
  I10 I 0.00000 0.50000 0.00000 1.00000
  I11 I 0.00000 0.00000 0.50000 1.00000
  I12 I 0.00000 0.00000 0.00000 1.00000
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