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KTe3PAu

Alexandria ALEX

Alex-ID: agm002178570 · Space group: C2/m (#12)

Basic Information

Formula
KTe3PAu
Alex-ID
agm002178570
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.80
ų
Cell a
7.2094
Å
Cell b
7.2094
Å
Cell c
8.7292
Å
α angle
76.21
°
β angle
76.21
°
γ angle
82.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTe3PAu
P
2.00 · 16.7%
K
2.00 · 16.7%
Te
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-42.0888
eV
Raw total energy
-42.0888
eV

Electronic Structure

Indirect band gap
0.3638
eV
Direct band gap
0.4723
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_70_spg12

Decomposition

Te2Au P3Au2 K2Te5 PAu

Computed at

2018-06-17 05:04:38

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: agm002178570).

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 agm002178570
data_agm002178570
_cell_length_a     7.20936
_cell_length_b     7.20936
_cell_length_c     8.72918
_cell_angle_alpha  76.20933
_cell_angle_beta   76.20933
_cell_angle_gamma  82.82504
_cell_volume       426.80128
_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
  P1 P 0.01565 0.01565 0.36705 1.00000
  P2 P 0.98435 0.98435 0.63295 1.00000
  K1 K 0.66967 0.66967 0.20756 1.00000
  K2 K 0.33033 0.33033 0.79244 1.00000
  Te1 Te 0.25663 0.25663 0.23260 1.00000
  Te2 Te 0.12878 0.67106 0.31425 1.00000
  Te3 Te 0.67106 0.12878 0.31425 1.00000
  Te4 Te 0.32894 0.87122 0.68575 1.00000
  Te5 Te 0.87122 0.32894 0.68575 1.00000
  Te6 Te 0.74337 0.74337 0.76740 1.00000
  Au1 Au 0.21592 0.78408 1.00000 1.00000
  Au2 Au 0.78408 0.21592 1.00000 1.00000
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