Navigation

HEAS Data Platform · Materials Science Database

K3Ho(ScTe3)2

Alexandria ALEX

Alex-ID: agm034935082 · Space group: C2/m (#12)

Basic Information

Formula
K3Ho(ScTe3)2
Alex-ID
agm034935082
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.86
ų
Cell a
10.5773
Å
Cell b
10.5773
Å
Cell c
9.6302
Å
α angle
69.52
°
β angle
110.48
°
γ angle
156.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ho(ScTe3)2
K
3.00 · 25.0%
Ho
1.00 · 8.3%
Sc
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.2944
eV/atom
Corrected total energy
-54.9315
eV
Raw total energy
-54.9315
eV

Electronic Structure

Indirect band gap
0.9297
eV
Direct band gap
0.9918
eV
DOS at Fermi level
-0.0110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KScTe2 KHoTe2

Computed at

2024-12-19 05:04:09

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: agm034935082).

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 agm034935082
data_agm034935082
_cell_length_a     10.57729
_cell_length_b     10.57729
_cell_length_c     9.63020
_cell_angle_alpha  69.52113
_cell_angle_beta   110.47887
_cell_angle_gamma  156.14868
_cell_volume       406.86415
_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 0.50000 1.00000
  K2 K 0.83492 0.16508 0.16796 1.00000
  K3 K 0.16508 0.83492 0.83204 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.83149 0.16851 0.66452 1.00000
  Sc2 Sc 0.16851 0.83149 0.33548 1.00000
  Te1 Te 0.34036 0.65964 0.88281 1.00000
  Te2 Te 0.67850 0.32150 0.55291 1.00000
  Te3 Te 0.65964 0.34036 0.11719 1.00000
  Te4 Te 0.01390 0.98610 0.23321 1.00000
  Te5 Te 0.98610 0.01390 0.76679 1.00000
  Te6 Te 0.32150 0.67850 0.44709 1.00000
Get direct link