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K3Ho3MnTe8

Alexandria ALEX

Alex-ID: agm004699591 · Space group: R-3m (#166)

Basic Information

Formula
K3Ho3MnTe8
Alex-ID
agm004699591
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
552.76
ų
Cell a
8.6859
Å
Cell b
8.6912
Å
Cell c
9.8333
Å
α angle
116.25
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ho3MnTe8
K
3.00 · 20.0%
Ho
3.00 · 20.0%
Mn
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-1.0834
eV/atom
Corrected total energy
-67.5967
eV
Raw total energy
-67.5967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2826
eV
DOS at Fermi level
2.7999
Total magnetisation
3.1009
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

KHoTe2 MnTe2

Computed at

2023-02-08 14:45:50.298138

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: agm004699591).

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 agm004699591
data_agm004699591
_cell_length_a     8.68586
_cell_length_b     8.69117
_cell_length_c     9.83327
_cell_angle_alpha  116.25358
_cell_angle_beta   89.99742
_cell_angle_gamma  119.99112
_cell_volume       552.75675
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26361 0.52720 0.29080 1.00000
  Te2 Te 0.73639 0.47280 0.70920 1.00000
  Te3 Te 0.78286 0.56569 0.30769 1.00000
  Te4 Te 0.21714 0.43431 0.69231 1.00000
  Te5 Te 0.78280 0.02484 0.30766 1.00000
  Te6 Te 0.21720 0.97516 0.69234 1.00000
  Te7 Te 0.24197 0.02481 0.30769 1.00000
  Te8 Te 0.75803 0.97519 0.69231 1.00000
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