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KTbI3

Alexandria ALEX

Alex-ID: agm002283232 · Space group: Cmcm (#63)

Basic Information

Formula
KTbI3
Alex-ID
agm002283232
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
393.31
ų
Cell a
4.1293
Å
Cell b
8.3801
Å
Cell c
11.7276
Å
α angle
90.16
°
β angle
90.00
°
γ angle
104.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTbI3
I
6.00 · 60.0%
K
2.00 · 20.0%
Tb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-1.2335
eV/atom
Corrected total energy
-33.1052
eV
Raw total energy
-33.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
4.2206
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

K3TbI6 TbI3 Tb

Computed at

2019-01-08 07:51:21

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: agm002283232).

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 agm002283232
data_agm002283232
_cell_length_a     4.12933
_cell_length_b     8.38009
_cell_length_c     11.72756
_cell_angle_alpha  90.16130
_cell_angle_beta   90.00154
_cell_angle_gamma  104.26528
_cell_volume       393.30761
_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
  I1 I 0.36098 0.72221 0.69360 1.00000
  I2 I 0.63896 0.27771 0.19459 1.00000
  I3 I 0.36098 0.72218 0.30540 1.00000
  I4 I 0.63907 0.27789 0.80640 1.00000
  I5 I 0.93877 0.87738 0.99973 1.00000
  I6 I 0.06123 0.12262 0.50026 1.00000
  K1 K 0.25789 0.51491 0.00091 1.00000
  K2 K 0.74211 0.48508 0.49916 1.00000
  Tb1 Tb 0.00004 0.00007 0.74998 1.00000
  Tb2 Tb 0.99996 0.99992 0.24999 1.00000
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