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K4TbS8

Alexandria ALEX

Alex-ID: agm098103582 · Space group: P1 (#1)

Basic Information

Formula
K4TbS8
Alex-ID
agm098103582
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
415.06
ų
Cell a
4.7961
Å
Cell b
9.3282
Å
Cell c
10.2238
Å
α angle
114.77
°
β angle
91.92
°
γ angle
88.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TbS8
K
4.00 · 30.8%
Tb
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
-1.3001
eV/atom
Corrected total energy
-58.9625
eV
Raw total energy
-53.6548
eV

Electronic Structure

Indirect band gap
0.1526
eV
Direct band gap
0.3482
eV
DOS at Fermi level
1.7646
Total magnetisation
0.9808
μB

Additional Information

Prototype ID

AB4C8_1356_spg6

Decomposition

K2S3 KTbS2 KS3

Computed at

2025-06-19 12:40:11

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: agm098103582).

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 agm098103582
data_agm098103582
_cell_length_a     4.79613
_cell_length_b     9.32818
_cell_length_c     10.22381
_cell_angle_alpha  114.76759
_cell_angle_beta   91.92406
_cell_angle_gamma  88.54549
_cell_volume       415.06358
_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 0.95930 0.85931 0.76941 1.00000
  K2 K 0.93352 0.01471 0.48268 1.00000
  K3 K 0.92628 0.39563 0.87868 1.00000
  K4 K 0.92256 0.49456 0.37287 1.00000
  Tb1 Tb 0.47101 0.07306 0.13900 1.00000
  S1 S 0.40001 0.26979 0.42062 1.00000
  S2 S 0.44524 0.14351 0.90868 1.00000
  S3 S 0.44515 0.80353 0.53613 1.00000
  S4 S 0.71840 0.78057 0.00753 1.00000
  S5 S 0.42823 0.34785 0.10768 1.00000
  S6 S 0.43097 0.24101 0.61109 1.00000
  S7 S 0.97393 0.95397 0.16451 1.00000
  S8 S 0.44541 0.62249 0.60111 1.00000
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