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K5HfTe5

Alexandria ALEX

Alex-ID: agm003673653 · Space group: C2/m (#12)

Basic Information

Formula
K5HfTe5
Alex-ID
agm003673653
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
471.03
ų
Cell a
6.5403
Å
Cell b
8.6862
Å
Cell c
9.4923
Å
α angle
107.98
°
β angle
90.00
°
γ angle
112.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5HfTe5
K
5.00 · 45.5%
Hf
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.8331
eV/atom
Corrected total energy
-40.3368
eV
Raw total energy
-40.3368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.5578
Total magnetisation
1.0025
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

K4HfTe4 KTe

Computed at

2022-04-09 13:37:37.817068

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: agm003673653).

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 agm003673653
data_agm003673653
_cell_length_a     6.54031
_cell_length_b     8.68616
_cell_length_c     9.49230
_cell_angle_alpha  107.98295
_cell_angle_beta   90.00000
_cell_angle_gamma  112.11574
_cell_volume       471.02656
_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 0.70035 0.40071 0.31161 1.00000
  K2 K 0.67447 0.34894 0.84667 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.32553 0.65106 0.15333 1.00000
  K5 K 0.29965 0.59929 0.68839 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.86978 0.73957 0.14324 1.00000
  Te2 Te 0.86142 0.72283 0.71086 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.13858 0.27717 0.28914 1.00000
  Te5 Te 0.13022 0.26043 0.85676 1.00000
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