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KTmCdS3

Alexandria ALEX

Alex-ID: agm005032863 · Space group: P2_1/m (#11)

Basic Information

Formula
KTmCdS3
Alex-ID
agm005032863
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.56
ų
Cell a
4.0864
Å
Cell b
8.5460
Å
Cell c
10.0221
Å
α angle
108.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTmCdS3
K
2.00 · 16.7%
Tm
2.00 · 16.7%
Cd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-1.7192
eV/atom
Corrected total energy
-58.3894
eV
Raw total energy
-54.4087
eV

Electronic Structure

Indirect band gap
2.3348
eV
Direct band gap
2.3348
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

KTmS2 CdS

Computed at

2022-07-09 23:48:21.404167

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: agm005032863).

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 agm005032863
data_agm005032863
_cell_length_a     4.08639
_cell_length_b     8.54596
_cell_length_c     10.02206
_cell_angle_alpha  108.16136
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.55646
_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 0.25000 0.21259 0.22010 1.00000
  K2 K 0.75000 0.78741 0.77990 1.00000
  Tm1 Tm 0.25000 0.66854 0.13381 1.00000
  Tm2 Tm 0.75000 0.33146 0.86619 1.00000
  Cd1 Cd 0.25000 0.08402 0.61263 1.00000
  Cd2 Cd 0.75000 0.91598 0.38737 1.00000
  S1 S 0.75000 0.88683 0.13224 1.00000
  S2 S 0.25000 0.11317 0.86776 1.00000
  S3 S 0.25000 0.76890 0.44579 1.00000
  S4 S 0.75000 0.23110 0.55421 1.00000
  S5 S 0.75000 0.46207 0.14265 1.00000
  S6 S 0.25000 0.53793 0.85735 1.00000
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