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K2TbCl6

Alexandria ALEX

Alex-ID: agm097615569 · Space group: P4/mmm (#123)

Basic Information

Formula
K2TbCl6
Alex-ID
agm097615569
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
312.54
ų
Cell a
5.2316
Å
Cell b
5.2316
Å
Cell c
11.4194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TbCl6
K
2.00 · 22.2%
Tb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
-2.1382
eV/atom
Corrected total energy
-33.6033
eV
Raw total energy
-33.6033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2048
Total magnetisation
1.1201
μB

Additional Information

Prototype ID

AB2C6_6276_spg12

Decomposition

KCl7 K2TbCl5 KTb2Cl7

Computed at

2025-04-06 19:35:32

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: agm097615569).

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 agm097615569
data_agm097615569
_cell_length_a     5.23158
_cell_length_b     5.23158
_cell_length_c     11.41941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.54331
_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 0.00000 0.00000 0.68174 1.00000
  K2 K 0.00000 0.00000 0.31826 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.77104 1.00000
  Cl2 Cl 0.50000 0.50000 0.22896 1.00000
  Cl3 Cl 0.00000 0.50000 0.00000 1.00000
  Cl4 Cl 0.00000 0.50000 0.50000 1.00000
  Cl5 Cl 0.50000 0.00000 0.00000 1.00000
  Cl6 Cl 0.50000 0.00000 0.50000 1.00000
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