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Cs2LiTbI6

Alexandria ALEX

Alex-ID: agm060754759 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2LiTbI6
Alex-ID
agm060754759
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
901.87
ų
Cell a
8.5455
Å
Cell b
8.5455
Å
Cell c
15.1051
Å
α angle
73.45
°
β angle
106.55
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiTbI6
Cs
4.00 · 20.0%
Li
2.00 · 10.0%
Tb
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.4444
eV/atom
Corrected total energy
-64.0070
eV
Raw total energy
-64.0070
eV

Electronic Structure

Indirect band gap
3.0955
eV
Direct band gap
3.0955
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2161_spg166

Decomposition

Cs2LiTbI6

Computed at

2025-01-18 11:56:41

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: agm060754759).

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 agm060754759
data_agm060754759
_cell_length_a     8.54553
_cell_length_b     8.54553
_cell_length_c     15.10506
_cell_angle_alpha  73.45400
_cell_angle_beta   106.54600
_cell_angle_gamma  120.03260
_cell_volume       901.87472
_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
  Cs1 Cs 0.12445 0.87555 0.87207 1.00000
  Cs2 Cs 0.87555 0.12445 0.12793 1.00000
  Cs3 Cs 0.29388 0.70612 0.38285 1.00000
  Cs4 Cs 0.70612 0.29388 0.61715 1.00000
  Li1 Li 0.41690 0.58310 0.74939 1.00000
  Li2 Li 0.58310 0.41690 0.25061 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  I1 I 0.12875 0.37769 0.87176 1.00000
  I2 I 0.62231 0.87125 0.87176 1.00000
  I3 I 0.62250 0.37750 0.87314 1.00000
  I4 I 0.87125 0.62231 0.12824 1.00000
  I5 I 0.37769 0.12875 0.12824 1.00000
  I6 I 0.37750 0.62250 0.12686 1.00000
  I7 I 0.29201 0.20936 0.37594 1.00000
  I8 I 0.79064 0.70799 0.37594 1.00000
  I9 I 0.79111 0.20889 0.37740 1.00000
  I10 I 0.70799 0.79064 0.62406 1.00000
  I11 I 0.20936 0.29201 0.62406 1.00000
  I12 I 0.20889 0.79111 0.62260 1.00000
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