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K8Te2As

Alexandria ALEX

Alex-ID: agm005947149 · Space group: Immm (#71)

Basic Information

Formula
K8Te2As
Alex-ID
agm005947149
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
451.64
ų
Cell a
5.8718
Å
Cell b
8.0758
Å
Cell c
10.7534
Å
α angle
112.06
°
β angle
105.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Te2As
K
8.00 · 72.7%
Te
2.00 · 18.2%
As
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.6037
eV/atom
Corrected total energy
-26.3910
eV
Raw total energy
-26.3910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
2.0095
Total magnetisation
0.4031
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

K3As K2Te K

Computed at

2023-10-20 13:25:24

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: agm005947149).

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 agm005947149
data_agm005947149
_cell_length_a     5.87181
_cell_length_b     8.07583
_cell_length_c     10.75344
_cell_angle_alpha  112.05509
_cell_angle_beta   105.84405
_cell_angle_gamma  90.00001
_cell_volume       451.64003
_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 0.63170 0.86535 0.26339 1.00000
  K2 K 0.36830 0.60197 0.73660 1.00000
  K3 K 0.19577 0.19576 0.39154 1.00000
  K4 K 0.00000 0.24443 0.00001 1.00000
  K5 K 0.80423 0.80424 0.60846 1.00000
  K6 K 0.63170 0.39803 0.26340 1.00000
  K7 K 0.36830 0.13465 0.73661 1.00000
  K8 K 1.00000 0.75557 0.99999 1.00000
  Te1 Te 0.19528 0.69528 0.39057 1.00000
  Te2 Te 0.80472 0.30472 0.60943 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
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