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KTe

Alexandria ALEX

Alex-ID: agm004465653 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
KTe
Alex-ID
agm004465653
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
684.31
ų
Cell a
6.4479
Å
Cell b
10.7494
Å
Cell c
9.8729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTe
K
8.00 · 50.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.8186
eV/atom
Corrected total energy
-47.0485
eV
Raw total energy
-47.0485
eV

Electronic Structure

Indirect band gap
1.2026
eV
Direct band gap
1.2642
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2955_spg19

Decomposition

KTe

Computed at

2022-05-30 08:03:21.616148

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: agm004465653).

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 agm004465653
data_agm004465653
_cell_length_a     6.44794
_cell_length_b     10.74940
_cell_length_c     9.87294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       684.30814
_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 0.21757 0.82765 0.07941 1.00000
  K2 K 0.71757 0.67235 0.92059 1.00000
  K3 K 0.78243 0.32765 0.42059 1.00000
  K4 K 0.28243 0.17235 0.57941 1.00000
  K5 K 0.08111 0.38765 0.93811 1.00000
  K6 K 0.58111 0.11235 0.06189 1.00000
  K7 K 0.91889 0.88765 0.56189 1.00000
  K8 K 0.41889 0.61235 0.43811 1.00000
  Te1 Te 0.77491 0.17693 0.74173 1.00000
  Te2 Te 0.27491 0.32307 0.25827 1.00000
  Te3 Te 0.22509 0.67693 0.75827 1.00000
  Te4 Te 0.72509 0.82307 0.24173 1.00000
  Te5 Te 0.45266 0.91254 0.75825 1.00000
  Te6 Te 0.95266 0.58746 0.24175 1.00000
  Te7 Te 0.54734 0.41254 0.74175 1.00000
  Te8 Te 0.04734 0.08746 0.25825 1.00000
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