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K2TbCl5

Alexandria ALEX

Alex-ID: agm017536096 · Space group: C2/c (#15)

Basic Information

Formula
K2TbCl5
Alex-ID
agm017536096
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
563.80
ų
Cell a
8.8411
Å
Cell b
8.8411
Å
Cell c
10.2063
Å
α angle
69.43
°
β angle
110.57
°
γ angle
129.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TbCl5
K
4.00 · 25.0%
Tb
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-2.5155
eV/atom
Corrected total energy
-66.4606
eV
Raw total energy
-66.4606
eV

Electronic Structure

Indirect band gap
5.0520
eV
Direct band gap
5.0526
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2230_spg2

Decomposition

K2TbCl5

Computed at

2025-03-18 10:41:31

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: agm017536096).

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 agm017536096
data_agm017536096
_cell_length_a     8.84108
_cell_length_b     8.84108
_cell_length_c     10.20635
_cell_angle_alpha  69.43319
_cell_angle_beta   110.56681
_cell_angle_gamma  129.94340
_cell_volume       563.79785
_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 0.85953 0.13358 0.74959 1.00000
  K2 K 0.14047 0.86642 0.25041 1.00000
  K3 K 0.86642 0.14047 0.24959 1.00000
  K4 K 0.13358 0.85953 0.75041 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.74252 0.87468 0.54222 1.00000
  Cl2 Cl 0.46329 0.79251 0.86881 1.00000
  Cl3 Cl 0.25748 0.12532 0.45778 1.00000
  Cl4 Cl 0.12532 0.25748 0.04222 1.00000
  Cl5 Cl 0.20749 0.53671 0.36881 1.00000
  Cl6 Cl 0.87468 0.74252 0.95778 1.00000
  Cl7 Cl 0.79251 0.46329 0.63119 1.00000
  Cl8 Cl 0.53671 0.20749 0.13119 1.00000
  Cl9 Cl 0.64412 0.64412 0.25000 1.00000
  Cl10 Cl 0.35588 0.35588 0.75000 1.00000
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