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K3TbIn5

Alexandria ALEX

Alex-ID: agm072596239 · Space group: Cm (#8)

Basic Information

Formula
K3TbIn5
Alex-ID
agm072596239
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
338.99
ų
Cell a
8.3287
Å
Cell b
8.3287
Å
Cell c
8.6350
Å
α angle
77.19
°
β angle
77.19
°
γ angle
35.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TbIn5
K
3.00 · 33.3%
Tb
1.00 · 11.1%
In
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-0.0834
eV/atom
Corrected total energy
-22.5376
eV
Raw total energy
-22.5376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1217_spg8

Decomposition

K8In11 TbIn3 K

Computed at

2024-09-24 12:32:05.919375

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: agm072596239).

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 agm072596239
data_agm072596239
_cell_length_a     8.32872
_cell_length_b     8.32872
_cell_length_c     8.63498
_cell_angle_alpha  77.19011
_cell_angle_beta   77.19011
_cell_angle_gamma  35.58695
_cell_volume       338.99169
_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 0.41448 0.41448 0.89352 1.00000
  K2 K 0.62446 0.62446 0.53151 1.00000
  K3 K 0.37298 0.37298 0.42685 1.00000
  Tb1 Tb 0.62523 0.62523 0.05879 1.00000
  In1 In 0.99760 0.99760 0.14156 1.00000
  In2 In 0.17885 0.17885 0.83590 1.00000
  In3 In 0.80477 0.80477 0.15731 1.00000
  In4 In 0.19565 0.19565 0.20255 1.00000
  In5 In 0.78911 0.78911 0.75202 1.00000
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