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KTe8Ir5

Alexandria ALEX

Alex-ID: agm006116062 · Space group: C2/m (#12)

Basic Information

Formula
KTe8Ir5
Alex-ID
agm006116062
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.01
ų
Cell a
4.0799
Å
Cell b
9.1317
Å
Cell c
10.5958
Å
α angle
104.81
°
β angle
101.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTe8Ir5
K
1.00 · 7.1%
Te
8.00 · 57.1%
Ir
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.2648
eV/atom
Corrected total energy
-74.2478
eV
Raw total energy
-74.2478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
6.1100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

K2Te Te2Ir Ir

Computed at

2023-08-11 03:49:16.302402

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: agm006116062).

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 agm006116062
data_agm006116062
_cell_length_a     4.07991
_cell_length_b     9.13174
_cell_length_c     10.59576
_cell_angle_alpha  104.80702
_cell_angle_beta   101.10021
_cell_angle_gamma  89.99998
_cell_volume       374.00947
_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 0.49942 0.49999 0.99885 1.00000
  Te1 Te 0.23950 0.14906 0.47900 1.00000
  Te2 Te 0.76057 0.85090 0.52115 1.00000
  Te3 Te 0.17850 0.47802 0.35700 1.00000
  Te4 Te 0.82159 0.52198 0.64318 1.00000
  Te5 Te 0.08958 0.83639 0.17915 1.00000
  Te6 Te 0.91050 0.16356 0.82099 1.00000
  Te7 Te 0.42903 0.84681 0.85807 1.00000
  Te8 Te 0.57108 0.15329 0.14216 1.00000
  Ir1 Ir 0.29391 0.68683 0.58781 1.00000
  Ir2 Ir 0.70619 0.31314 0.41238 1.00000
  Ir3 Ir 0.33978 0.01553 0.67956 1.00000
  Ir4 Ir 0.66029 0.98446 0.32058 1.00000
  Ir5 Ir 0.00006 0.00004 0.00012 1.00000
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