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K2TbI5

Alexandria ALEX

Alex-ID: agm003471920 · Space group: I4mm (#107)

Basic Information

Formula
K2TbI5
Alex-ID
agm003471920
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
506.62
ų
Cell a
8.8821
Å
Cell b
8.8801
Å
Cell c
8.9855
Å
α angle
119.63
°
β angle
119.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TbI5
K
2.00 · 25.0%
Tb
1.00 · 12.5%
I
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-1.3630
eV/atom
Corrected total energy
-25.4912
eV
Raw total energy
-25.4912
eV

Electronic Structure

Indirect band gap
3.4972
eV
Direct band gap
3.4972
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_25_spg107

Decomposition

K3TbI6 TbI3

Computed at

2022-03-24 04:55:44.699103

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: agm003471920).

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 agm003471920
data_agm003471920
_cell_length_a     8.88211
_cell_length_b     8.88011
_cell_length_c     8.98548
_cell_angle_alpha  119.62531
_cell_angle_beta   119.64735
_cell_angle_gamma  89.99642
_cell_volume       506.61648
_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
  K1 K 0.17046 0.67000 0.33997 1.00000
  K2 K 0.67002 0.17013 0.33996 1.00000
  Tb1 Tb 0.98957 0.98962 0.97931 1.00000
  I1 I 0.81208 0.27897 0.09096 1.00000
  I2 I 0.27861 0.27852 0.09024 1.00000
  I3 I 0.81222 0.81221 0.09121 1.00000
  I4 I 0.27878 0.81188 0.09050 1.00000
  I5 I 0.76527 0.76566 0.53187 1.00000
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