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K3Y2HoS6

Alexandria ALEX

Alex-ID: agm033195628 · Space group: C2/m (#12)

Basic Information

Formula
K3Y2HoS6
Alex-ID
agm033195628
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.93
ų
Cell a
9.6224
Å
Cell b
9.6224
Å
Cell c
8.7307
Å
α angle
71.24
°
β angle
108.76
°
γ angle
155.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Y2HoS6
K
3.00 · 25.0%
Y
2.00 · 16.7%
Ho
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.2227
eV/atom
Corrected total energy
-72.2479
eV
Raw total energy
-68.2671
eV

Electronic Structure

Indirect band gap
2.3302
eV
Direct band gap
2.4767
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

K3Y2HoS6

Computed at

2025-01-25 07:01:54

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: agm033195628).

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 agm033195628
data_agm033195628
_cell_length_a     9.62242
_cell_length_b     9.62242
_cell_length_c     8.73074
_cell_angle_alpha  71.24205
_cell_angle_beta   108.75795
_cell_angle_gamma  155.71814
_cell_volume       313.93189
_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 0.83315 0.16685 0.66654 1.00000
  K3 K 0.16685 0.83315 0.33346 1.00000
  Y1 Y 0.83359 0.16641 0.16698 1.00000
  Y2 Y 0.16641 0.83359 0.83302 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  S1 S 0.34462 0.65538 0.39080 1.00000
  S2 S 0.67729 0.32271 0.05695 1.00000
  S3 S 0.65538 0.34462 0.60920 1.00000
  S4 S 0.01031 0.98969 0.72176 1.00000
  S5 S 0.98969 0.01031 0.27824 1.00000
  S6 S 0.32271 0.67729 0.94305 1.00000
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