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KTbCl4

Alexandria ALEX

Alex-ID: agm005744587 · Space group: C2/c (#15)

Basic Information

Formula
KTbCl4
Alex-ID
agm005744587
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
407.61
ų
Cell a
6.7742
Å
Cell b
7.4804
Å
Cell c
8.8029
Å
α angle
97.55
°
β angle
112.61
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTbCl4
K
2.00 · 16.7%
Tb
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-2.5662
eV/atom
Corrected total energy
-52.2945
eV
Raw total energy
-52.2945
eV

Electronic Structure

Indirect band gap
4.5162
eV
Direct band gap
4.5162
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1896_spg15

Decomposition

K2TbCl5 KTb2Cl7

Computed at

2023-08-05 01:10:59.422726

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: agm005744587).

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 agm005744587
data_agm005744587
_cell_length_a     6.77415
_cell_length_b     7.48043
_cell_length_c     8.80293
_cell_angle_alpha  97.54610
_cell_angle_beta   112.60815
_cell_angle_gamma  89.99466
_cell_volume       407.61176
_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 0.73202 0.74988 0.99976 1.00000
  K2 K 0.26798 0.25012 0.00024 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.54019 0.07305 0.80814 1.00000
  Cl2 Cl 0.73231 0.42704 0.19187 1.00000
  Cl3 Cl 0.45981 0.92695 0.19186 1.00000
  Cl4 Cl 0.26769 0.57296 0.80813 1.00000
  Cl5 Cl 0.72288 0.70483 0.59296 1.00000
  Cl6 Cl 0.13011 0.79515 0.40712 1.00000
  Cl7 Cl 0.27712 0.29517 0.40704 1.00000
  Cl8 Cl 0.86989 0.20485 0.59288 1.00000
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