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K2Tb4Ge2S11

Alexandria ALEX

Alex-ID: agm009259404 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
K2Tb4Ge2S11
Alex-ID
agm009259404
Elements
4
Sites
76
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
2,083.14
ų
Cell a
8.7066
Å
Cell b
8.7066
Å
Cell c
27.4804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tb4Ge2S11
K
8.00 · 10.5%
Tb
16.00 · 21.1%
Ge
8.00 · 10.5%
S
44.00 · 57.9%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.8450
eV/atom
Corrected total energy
-441.6986
eV
Raw total energy
-412.5064
eV

Electronic Structure

Indirect band gap
1.4708
eV
Direct band gap
1.4708
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C4D11_7_spg130

Decomposition

KTbGeS4 Tb2S3

Computed at

2025-03-24 11:22:19

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: agm009259404).

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 agm009259404
data_agm009259404
_cell_length_a     8.70657
_cell_length_b     8.70657
_cell_length_c     27.48045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2083.13676
_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 0.50000 0.63538 1.00000
  K2 K 0.00000 0.50000 0.80513 1.00000
  K3 K 0.50000 0.00000 0.69487 1.00000
  K4 K 0.00000 0.50000 0.13538 1.00000
  K5 K 0.00000 0.50000 0.30513 1.00000
  K6 K 0.50000 0.00000 0.86462 1.00000
  K7 K 0.50000 0.00000 0.19487 1.00000
  K8 K 0.50000 0.00000 0.36462 1.00000
  Tb1 Tb 0.89373 0.19765 0.44338 1.00000
  Tb2 Tb 0.60627 0.30235 0.55662 1.00000
  Tb3 Tb 0.80235 0.89373 0.55662 1.00000
  Tb4 Tb 0.69765 0.39373 0.94338 1.00000
  Tb5 Tb 0.30235 0.60627 0.94338 1.00000
  Tb6 Tb 0.60627 0.69765 0.05662 1.00000
  Tb7 Tb 0.19765 0.89373 0.05662 1.00000
  Tb8 Tb 0.69765 0.60627 0.44338 1.00000
  Tb9 Tb 0.39373 0.69765 0.55662 1.00000
  Tb10 Tb 0.89373 0.80235 0.94338 1.00000
  Tb11 Tb 0.30235 0.39373 0.44338 1.00000
  Tb12 Tb 0.80235 0.10627 0.05662 1.00000
  Tb13 Tb 0.39373 0.30235 0.05662 1.00000
  Tb14 Tb 0.10627 0.80235 0.44338 1.00000
  Tb15 Tb 0.10627 0.19765 0.94338 1.00000
  Tb16 Tb 0.19765 0.10627 0.55662 1.00000
  Ge1 Ge 0.00000 0.00000 0.69404 1.00000
  Ge2 Ge 0.50000 0.50000 0.80596 1.00000
  Ge3 Ge 0.50000 0.50000 0.19404 1.00000
  Ge4 Ge 0.00000 0.00000 0.30596 1.00000
  Ge5 Ge 0.50000 0.50000 0.69404 1.00000
  Ge6 Ge 0.00000 0.00000 0.80596 1.00000
  Ge7 Ge 0.00000 0.00000 0.19404 1.00000
  Ge8 Ge 0.50000 0.50000 0.30596 1.00000
  S1 S 0.19099 0.89419 0.95382 1.00000
  S2 S 0.30901 0.60581 0.04618 1.00000
  S3 S 0.19099 0.10581 0.45382 1.00000
  S4 S 0.16107 0.15035 0.65347 1.00000
  S5 S 0.60581 0.30901 0.45382 1.00000
  S6 S 0.10581 0.19099 0.04618 1.00000
  S7 S 0.16107 0.84965 0.15347 1.00000
  S8 S 0.80901 0.89419 0.45382 1.00000
  S9 S 0.86251 0.86251 0.25000 1.00000
  S10 S 0.80901 0.10581 0.95382 1.00000
  S11 S 0.89419 0.19099 0.54618 1.00000
  S12 S 0.39419 0.69099 0.45382 1.00000
  S13 S 0.63749 0.63749 0.75000 1.00000
  S14 S 0.86251 0.13749 0.75000 1.00000
  S15 S 0.84965 0.83893 0.84653 1.00000
  S16 S 0.65035 0.66107 0.15347 1.00000
  S17 S 0.00000 0.50000 0.93704 1.00000
  S18 S 0.39419 0.30901 0.95382 1.00000
  S19 S 0.36251 0.36251 0.75000 1.00000
  S20 S 0.15035 0.83893 0.34653 1.00000
  S21 S 0.84965 0.16107 0.34653 1.00000
  S22 S 0.34965 0.33893 0.15347 1.00000
  S23 S 0.30901 0.39419 0.54618 1.00000
  S24 S 0.00000 0.50000 0.43704 1.00000
  S25 S 0.66107 0.34965 0.84653 1.00000
  S26 S 0.83893 0.84965 0.65347 1.00000
  S27 S 0.50000 0.00000 0.56296 1.00000
  S28 S 0.66107 0.65035 0.34653 1.00000
  S29 S 0.33893 0.65035 0.84653 1.00000
  S30 S 0.34965 0.66107 0.65347 1.00000
  S31 S 0.36251 0.63749 0.25000 1.00000
  S32 S 0.60581 0.69099 0.95382 1.00000
  S33 S 0.63749 0.36251 0.25000 1.00000
  S34 S 0.89419 0.80901 0.04618 1.00000
  S35 S 0.33893 0.34965 0.34653 1.00000
  S36 S 0.50000 0.00000 0.06296 1.00000
  S37 S 0.83893 0.15035 0.15347 1.00000
  S38 S 0.69099 0.39419 0.04618 1.00000
  S39 S 0.65035 0.33893 0.65347 1.00000
  S40 S 0.10581 0.80901 0.54618 1.00000
  S41 S 0.13749 0.13749 0.25000 1.00000
  S42 S 0.15035 0.16107 0.84653 1.00000
  S43 S 0.13749 0.86251 0.75000 1.00000
  S44 S 0.69099 0.60581 0.54618 1.00000
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