K5Te9As5
Alexandria ALEXAlex-ID: agm008097237 · Space group: Pnma (#62)
Basic Information
Formula
K5Te9As5
Alex-ID
agm008097237
Elements
3
Sites
76
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,891.25
ų
Cell a
8.0765
Å
Cell b
12.6617
Å
Cell c
28.2729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5Te9As5
K
20.00 · 26.3%
Te
36.00 · 47.4%
As
20.00 · 26.3%
Energy & Stability
Energy above hull
0.0315
eV/atom
Formation energy
-0.4471
eV/atom
Corrected total energy
-262.1177
eV
Raw total energy
-262.1177
eV
Electronic Structure
Indirect band gap
0.9754
eV
Direct band gap
0.9837
eV
DOS at Fermi level
-0.1936
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B5C9_1_spg62
Decomposition
K2Te5 K2Te3 As
Computed at
2025-01-21 02:24:33
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: agm008097237).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008097237
data_agm008097237
_cell_length_a 8.07650
_cell_length_b 12.66169
_cell_length_c 28.27293
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2891.25017
_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 0.49077 0.37496 0.75000 1.00000
K2 K 0.99077 0.12504 0.75000 1.00000
K3 K 0.50923 0.62504 0.25000 1.00000
K4 K 0.00923 0.87496 0.25000 1.00000
K5 K 0.47940 0.73078 0.84567 1.00000
K6 K 0.97940 0.76922 0.65433 1.00000
K7 K 0.52060 0.26922 0.34567 1.00000
K8 K 0.02060 0.23078 0.15433 1.00000
K9 K 0.52060 0.26922 0.15433 1.00000
K10 K 0.02060 0.23078 0.34567 1.00000
K11 K 0.47940 0.73078 0.65433 1.00000
K12 K 0.97940 0.76922 0.84567 1.00000
K13 K 0.48469 0.35803 0.93761 1.00000
K14 K 0.98469 0.14197 0.56239 1.00000
K15 K 0.51531 0.64197 0.43761 1.00000
K16 K 0.01531 0.85803 0.06239 1.00000
K17 K 0.51531 0.64197 0.06239 1.00000
K18 K 0.01531 0.85803 0.43761 1.00000
K19 K 0.48469 0.35803 0.56239 1.00000
K20 K 0.98469 0.14197 0.93761 1.00000
Te1 Te 0.69771 0.06026 0.08389 1.00000
Te2 Te 0.19771 0.43974 0.41611 1.00000
Te3 Te 0.30229 0.93974 0.58389 1.00000
Te4 Te 0.80229 0.56026 0.91611 1.00000
Te5 Te 0.30229 0.93974 0.91611 1.00000
Te6 Te 0.80229 0.56026 0.58389 1.00000
Te7 Te 0.69771 0.06026 0.41611 1.00000
Te8 Te 0.19771 0.43974 0.08389 1.00000
Te9 Te 0.21248 0.11109 0.04954 1.00000
Te10 Te 0.71248 0.38891 0.45046 1.00000
Te11 Te 0.78752 0.88891 0.54954 1.00000
Te12 Te 0.28752 0.61109 0.95046 1.00000
Te13 Te 0.78752 0.88891 0.95046 1.00000
Te14 Te 0.28752 0.61109 0.54954 1.00000
Te15 Te 0.21248 0.11109 0.45046 1.00000
Te16 Te 0.71248 0.38891 0.04954 1.00000
Te17 Te 0.70564 0.80380 0.16082 1.00000
Te18 Te 0.20564 0.69620 0.33918 1.00000
Te19 Te 0.29436 0.19620 0.66082 1.00000
Te20 Te 0.79436 0.30380 0.83918 1.00000
Te21 Te 0.29436 0.19620 0.83918 1.00000
Te22 Te 0.79436 0.30380 0.66082 1.00000
Te23 Te 0.70564 0.80380 0.33918 1.00000
Te24 Te 0.20564 0.69620 0.16082 1.00000
Te25 Te 0.33261 0.02243 0.18629 1.00000
Te26 Te 0.83261 0.47757 0.31371 1.00000
Te27 Te 0.66739 0.97757 0.68629 1.00000
Te28 Te 0.16739 0.52243 0.81371 1.00000
Te29 Te 0.66739 0.97757 0.81371 1.00000
Te30 Te 0.16739 0.52243 0.68629 1.00000
Te31 Te 0.33261 0.02243 0.31371 1.00000
Te32 Te 0.83261 0.47757 0.18629 1.00000
Te33 Te 0.76576 0.13608 0.25000 1.00000
Te34 Te 0.26576 0.36392 0.25000 1.00000
Te35 Te 0.23424 0.86392 0.75000 1.00000
Te36 Te 0.73424 0.63608 0.75000 1.00000
As1 As 0.50319 0.09698 0.00998 1.00000
As2 As 0.00319 0.40302 0.49002 1.00000
As3 As 0.49681 0.90302 0.50998 1.00000
As4 As 0.99681 0.59698 0.99002 1.00000
As5 As 0.49681 0.90302 0.99002 1.00000
As6 As 0.99681 0.59698 0.50998 1.00000
As7 As 0.50319 0.09698 0.49002 1.00000
As8 As 0.00319 0.40302 0.00998 1.00000
As9 As 0.48571 0.91623 0.11681 1.00000
As10 As 0.98571 0.58377 0.38319 1.00000
As11 As 0.51429 0.08377 0.61681 1.00000
As12 As 0.01429 0.41623 0.88319 1.00000
As13 As 0.51429 0.08377 0.88319 1.00000
As14 As 0.01429 0.41623 0.61681 1.00000
As15 As 0.48571 0.91623 0.38319 1.00000
As16 As 0.98571 0.58377 0.11681 1.00000
As17 As 0.56683 0.97206 0.25000 1.00000
As18 As 0.06683 0.52794 0.25000 1.00000
As19 As 0.43317 0.02794 0.75000 1.00000
As20 As 0.93317 0.47206 0.75000 1.00000
