Navigation

HEAS Data Platform · Materials Science Database

K3Ho2SbSe6

Alexandria ALEX

Alex-ID: agm047790598 · Space group: C2/m (#12)

Basic Information

Formula
K3Ho2SbSe6
Alex-ID
agm047790598
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.83
ų
Cell a
7.3115
Å
Cell b
7.3115
Å
Cell c
8.0421
Å
α angle
81.29
°
β angle
81.29
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ho2SbSe6
K
3.00 · 25.0%
Ho
2.00 · 16.7%
Sb
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.4037
eV/atom
Corrected total energy
-54.3745
eV
Raw total energy
-54.3745
eV

Electronic Structure

Indirect band gap
2.3679
eV
Direct band gap
2.5420
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

KSbSe2 KHoSe2

Computed at

2024-10-14 04:24:42.821227

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: agm047790598).

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 agm047790598
data_agm047790598
_cell_length_a     7.31147
_cell_length_b     7.31147
_cell_length_c     8.04208
_cell_angle_alpha  81.28861
_cell_angle_beta   81.28861
_cell_angle_gamma  119.99811
_cell_volume       354.82845
_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 0.83537 0.16463 0.50000 1.00000
  K2 K 0.16463 0.83537 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.66690 0.33310 0.00000 1.00000
  Ho2 Ho 0.33310 0.66690 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.59550 0.93181 0.20447 1.00000
  Se2 Se 0.73151 0.73151 0.79615 1.00000
  Se3 Se 0.40450 0.06819 0.79553 1.00000
  Se4 Se 0.93181 0.59550 0.20447 1.00000
  Se5 Se 0.26849 0.26849 0.20385 1.00000
  Se6 Se 0.06819 0.40450 0.79553 1.00000
Get direct link