K(Sc3Te4)4
Alexandria ALEXAlex-ID: agm017190445 · Space group: P-6 (#174)
Basic Information
Formula
K(Sc3Te4)4
Alex-ID
agm017190445
Elements
3
Sites
58
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
1,817.53
ų
Cell a
11.1913
Å
Cell b
16.7545
Å
Cell c
11.1914
Å
α angle
90.00
°
β angle
119.99
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K(Sc3Te4)4
K
2.00 · 3.4%
Sc
24.00 · 41.4%
Te
32.00 · 55.2%
Energy & Stability
Energy above hull
0.0084
eV/atom
Formation energy
-1.2267
eV/atom
Corrected total energy
-325.8462
eV
Raw total energy
-325.8462
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
45.1088
Total magnetisation
4.8811
μB
Additional Information
Prototype ID
AB12C16_105_spg174
Decomposition
ScTe KScTe2 Sc3Te4
Computed at
2024-12-12 15:28:24
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: agm017190445).
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 agm017190445
data_agm017190445
_cell_length_a 11.19132
_cell_length_b 16.75452
_cell_length_c 11.19144
_cell_angle_alpha 90.00000
_cell_angle_beta 119.98831
_cell_angle_gamma 90.00000
_cell_volume 1817.52881
_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 0.00127 0.25358 0.00070 1.00000
K2 K 0.00127 0.74642 0.00070 1.00000
Sc1 Sc 0.86441 0.75000 0.35179 1.00000
Sc2 Sc 0.86434 0.00000 0.34979 1.00000
Sc3 Sc 0.86441 0.25000 0.35179 1.00000
Sc4 Sc 0.86426 0.50000 0.34972 1.00000
Sc5 Sc 0.48743 0.74999 0.13544 1.00000
Sc6 Sc 0.48544 0.50000 0.13564 1.00000
Sc7 Sc 0.48544 0.00000 0.13561 1.00000
Sc8 Sc 0.48743 0.25001 0.13544 1.00000
Sc9 Sc 0.64810 0.74999 0.51258 1.00000
Sc10 Sc 0.65002 0.50000 0.51435 1.00000
Sc11 Sc 0.65002 0.00000 0.51438 1.00000
Sc12 Sc 0.64810 0.25001 0.51258 1.00000
Sc13 Sc 0.35216 0.87526 0.48800 1.00000
Sc14 Sc 0.35216 0.12474 0.48800 1.00000
Sc15 Sc 0.35228 0.37521 0.48810 1.00000
Sc16 Sc 0.35228 0.62479 0.48810 1.00000
Sc17 Sc 0.51203 0.87521 0.86425 1.00000
Sc18 Sc 0.51203 0.12479 0.86425 1.00000
Sc19 Sc 0.51189 0.37517 0.86426 1.00000
Sc20 Sc 0.51189 0.62483 0.86426 1.00000
Sc21 Sc 0.13566 0.87523 0.64784 1.00000
Sc22 Sc 0.13566 0.12477 0.64784 1.00000
Sc23 Sc 0.13562 0.37518 0.64766 1.00000
Sc24 Sc 0.13562 0.62482 0.64766 1.00000
Te1 Te 0.69318 0.75001 0.04584 1.00000
Te2 Te 0.69107 0.00000 0.04576 1.00000
Te3 Te 0.69318 0.24999 0.04584 1.00000
Te4 Te 0.69098 0.50000 0.04568 1.00000
Te5 Te 0.95393 0.75002 0.64712 1.00000
Te6 Te 0.95403 0.00000 0.64523 1.00000
Te7 Te 0.95393 0.24998 0.64712 1.00000
Te8 Te 0.95406 0.50000 0.64516 1.00000
Te9 Te 0.66662 0.87499 0.33324 1.00000
Te10 Te 0.66660 0.37499 0.33323 1.00000
Te11 Te 0.66662 0.12501 0.33324 1.00000
Te12 Te 0.66660 0.62501 0.33323 1.00000
Te13 Te 0.64800 0.87478 0.69424 1.00000
Te14 Te 0.64800 0.12522 0.69424 1.00000
Te15 Te 0.64818 0.37480 0.69442 1.00000
Te16 Te 0.64818 0.62520 0.69442 1.00000
Te17 Te 0.35295 0.75002 0.30700 1.00000
Te18 Te 0.35295 0.24998 0.30700 1.00000
Te19 Te 0.35462 0.00000 0.30883 1.00000
Te20 Te 0.35460 0.50000 0.30889 1.00000
Te21 Te 0.33328 0.00000 0.66675 1.00000
Te22 Te 0.33324 0.75001 0.66667 1.00000
Te23 Te 0.33325 0.50000 0.66672 1.00000
Te24 Te 0.33324 0.24999 0.66667 1.00000
Te25 Te 0.04623 0.87476 0.35194 1.00000
Te26 Te 0.04623 0.12524 0.35194 1.00000
Te27 Te 0.04621 0.37478 0.35170 1.00000
Te28 Te 0.04621 0.62522 0.35170 1.00000
Te29 Te 0.30562 0.87475 0.95380 1.00000
Te30 Te 0.30562 0.12525 0.95380 1.00000
Te31 Te 0.30540 0.37476 0.95378 1.00000
Te32 Te 0.30540 0.62524 0.95378 1.00000
