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Rb2TmI6

Alexandria ALEX

Alex-ID: agm003501508 · Space group: Amm2 (#38)

Basic Information

Formula
Rb2TmI6
Alex-ID
agm003501508
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
398.57
ų
Cell a
3.9618
Å
Cell b
10.7326
Å
Cell c
10.8011
Å
α angle
119.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TmI6
Rb
2.00 · 22.2%
Tm
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-1.1354
eV/atom
Corrected total energy
-25.9262
eV
Raw total energy
-25.9262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.7960
Total magnetisation
0.0105
μB

Additional Information

Prototype ID

AB2C6_1528_spg189

Decomposition

RbI3 Rb3TmI6 TmI3

Computed at

2022-03-10 14:39:49.497448

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: agm003501508).

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 agm003501508
data_agm003501508
_cell_length_a     3.96178
_cell_length_b     10.73259
_cell_length_c     10.80108
_cell_angle_alpha  119.79046
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.57143
_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 0.00000 0.33666 0.66661 1.00000
  Rb2 Rb 0.00000 0.67005 0.33339 1.00000
  Tm1 Tm 0.50000 0.99716 0.00000 1.00000
  I1 I 0.50000 0.56762 0.00000 1.00000
  I2 I 0.50000 0.43273 0.43002 1.00000
  I3 I 0.50000 0.00271 0.56998 1.00000
  I4 I 0.00000 0.20999 1.00000 1.00000
  I5 I 0.00000 0.78559 0.78808 1.00000
  I6 I 0.00000 0.99751 0.21192 1.00000
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