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K3Er(TmS3)2

Alexandria ALEX

Alex-ID: agm036081649 · Space group: C2/m (#12)

Basic Information

Formula
K3Er(TmS3)2
Alex-ID
agm036081649
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.69
ų
Cell a
9.5699
Å
Cell b
9.5699
Å
Cell c
8.6925
Å
α angle
70.76
°
β angle
109.24
°
γ angle
155.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Er(TmS3)2
K
3.00 · 25.0%
Er
1.00 · 8.3%
Tm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.2196
eV/atom
Corrected total energy
-68.2123
eV
Raw total energy
-64.2316
eV

Electronic Structure

Indirect band gap
2.3835
eV
Direct band gap
2.5349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

K3Er(TmS3)2

Computed at

2025-01-16 07:39:45

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: agm036081649).

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 agm036081649
data_agm036081649
_cell_length_a     9.56994
_cell_length_b     9.56994
_cell_length_c     8.69246
_cell_angle_alpha  70.75554
_cell_angle_beta   109.24446
_cell_angle_gamma  155.84563
_cell_volume       306.69410
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.16663 0.83337 0.33318 1.00000
  K3 K 0.83337 0.16663 0.66682 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16688 0.83312 0.83367 1.00000
  Tm2 Tm 0.83312 0.16688 0.16633 1.00000
  S1 S 0.65587 0.34413 0.61219 1.00000
  S2 S 0.32202 0.67798 0.94492 1.00000
  S3 S 0.34413 0.65587 0.38781 1.00000
  S4 S 0.98845 0.01155 0.27697 1.00000
  S5 S 0.01155 0.98845 0.72303 1.00000
  S6 S 0.67798 0.32202 0.05508 1.00000
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