K(Sc3Te4)4

Alexandria ALEX

Alex-ID: agm017990603 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K(Sc3Te4)4

Alex-ID

agm017990603

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

908.51

Å³

Cell a

8.3781

Cell b

11.1906

Cell c

11.9456

α angle

117.91

β angle

110.51

γ angle

90.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K(Sc3Te4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0083

eV/atom

Formation energy

-1.2269

eV/atom

Corrected total energy

-162.9272

Raw total energy

-162.9272

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

22.5636

Total magnetisation

2.4882

μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

ScTe KScTe2 Sc3Te4

Computed at

2024-12-21 21:19:40

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: agm017990603).

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 agm017990603
data_agm017990603
_cell_length_a     8.37809
_cell_length_b     11.19056
_cell_length_c     11.94561
_cell_angle_alpha  117.91260
_cell_angle_beta   110.51280
_cell_angle_gamma  90.00514
_cell_volume       908.51317
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.69217 0.64928 0.13575 1.00000
  Sc2 Sc 0.19302 0.64746 0.13551 1.00000
  Sc3 Sc 0.88232 0.86480 0.51257 1.00000
  Sc4 Sc 0.37994 0.86408 0.51308 1.00000
  Sc5 Sc 0.79916 0.48737 0.35126 1.00000
  Sc6 Sc 0.30206 0.48722 0.35204 1.00000
  Sc7 Sc 0.80698 0.35254 0.86449 1.00000
  Sc8 Sc 0.30783 0.35072 0.86425 1.00000
  Sc9 Sc 0.62006 0.13592 0.48692 1.00000
  Sc10 Sc 0.11768 0.13520 0.48743 1.00000
  Sc11 Sc 0.69794 0.51278 0.64796 1.00000
  Sc12 Sc 0.20084 0.51263 0.64874 1.00000
  Te1 Te 0.27892 0.95389 0.30664 1.00000
  Te2 Te 0.77840 0.95390 0.30648 1.00000
  Te3 Te 0.44829 0.69333 0.64716 1.00000
  Te4 Te 0.94952 0.69331 0.64744 1.00000
  Te5 Te 0.14790 0.35162 0.04582 1.00000
  Te6 Te 0.64858 0.35396 0.04643 1.00000
  Te7 Te 0.22160 0.04610 0.69352 1.00000
  Te8 Te 0.72108 0.04611 0.69336 1.00000
  Te9 Te 0.05048 0.30669 0.35256 1.00000
  Te10 Te 0.55171 0.30667 0.35284 1.00000
  Te11 Te 0.35142 0.64604 0.95357 1.00000
  Te12 Te 0.85210 0.64838 0.95418 1.00000
  Te13 Te 0.45840 0.33256 0.66624 1.00000
  Te14 Te 0.95854 0.33392 0.66695 1.00000
  Te15 Te 0.04146 0.66608 0.33305 1.00000
  Te16 Te 0.54160 0.66744 0.33376 1.00000

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