Navigation

HEAS Data Platform · Materials Science Database

KHo3(TlTe3)2

Alexandria ALEX

Alex-ID: agm032010904 · Space group: C2/m (#12)

Basic Information

Formula
KHo3(TlTe3)2
Alex-ID
agm032010904
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.75
ų
Cell a
10.6578
Å
Cell b
10.6578
Å
Cell c
9.6772
Å
α angle
70.42
°
β angle
109.58
°
γ angle
155.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHo3(TlTe3)2
K
1.00 · 8.3%
Ho
3.00 · 25.0%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.1615
eV/atom
Corrected total energy
-52.3581
eV
Raw total energy
-52.3581
eV

Electronic Structure

Indirect band gap
1.1958
eV
Direct band gap
1.3552
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KHo3(TlTe3)2

Computed at

2024-12-05 09:44:56

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: agm032010904).

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 agm032010904
data_agm032010904
_cell_length_a     10.65780
_cell_length_b     10.65780
_cell_length_c     9.67720
_cell_angle_alpha  70.42286
_cell_angle_beta   109.57714
_cell_angle_gamma  155.89529
_cell_volume       421.75434
_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
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16732 0.83268 0.83248 1.00000
  Ho3 Ho 0.83268 0.16732 0.16752 1.00000
  Tl1 Tl 0.16693 0.83307 0.33391 1.00000
  Tl2 Tl 0.83307 0.16693 0.66609 1.00000
  Te1 Te 0.67588 0.32412 0.06171 1.00000
  Te2 Te 0.34152 0.65848 0.39612 1.00000
  Te3 Te 0.32412 0.67588 0.93829 1.00000
  Te4 Te 0.00897 0.99103 0.72673 1.00000
  Te5 Te 0.99103 0.00897 0.27327 1.00000
  Te6 Te 0.65848 0.34152 0.60388 1.00000
Get direct link