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KTmSCl2O3

Alexandria ALEX

Alex-ID: agm010879102 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KTmSCl2O3
Alex-ID
agm010879102
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
362.52
ų
Cell a
6.3904
Å
Cell b
6.8740
Å
Cell c
8.6945
Å
α angle
100.73
°
β angle
104.82
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTmSCl2O3
K
2.00 · 12.5%
Tm
2.00 · 12.5%
S
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-2.6505
eV/atom
Corrected total energy
-96.5756
eV
Raw total energy
-91.0350
eV

Electronic Structure

Indirect band gap
5.1087
eV
Direct band gap
5.1103
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

KS14Cl TmClO K3TmCl6 Tm2(SO4)3 KCl

Computed at

2024-12-09 04:59:48

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: agm010879102).

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 agm010879102
data_agm010879102
_cell_length_a     6.39044
_cell_length_b     6.87397
_cell_length_c     8.69453
_cell_angle_alpha  100.73271
_cell_angle_beta   104.81996
_cell_angle_gamma  89.27849
_cell_volume       362.51984
_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 0.74056 0.73329 0.60239 1.00000
  K2 K 0.25944 0.26671 0.39761 1.00000
  Tm1 Tm 0.64611 0.25460 0.01881 1.00000
  Tm2 Tm 0.35389 0.74540 0.98119 1.00000
  S1 S 0.85478 0.76458 0.07197 1.00000
  S2 S 0.14522 0.23542 0.92803 1.00000
  Cl1 Cl 0.73863 0.33147 0.33494 1.00000
  Cl2 Cl 0.26137 0.66853 0.66506 1.00000
  Cl3 Cl 0.39545 0.82068 0.29008 1.00000
  Cl4 Cl 0.60455 0.17932 0.70992 1.00000
  O1 O 0.68648 0.58394 0.01615 1.00000
  O2 O 0.31352 0.41606 0.98385 1.00000
  O3 O 0.68633 0.92419 0.02021 1.00000
  O4 O 0.31367 0.07581 0.97979 1.00000
  O5 O 0.01135 0.26136 0.05193 1.00000
  O6 O 0.98865 0.73864 0.94807 1.00000
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