KZr12SbTe15

Alexandria ALEX

Alex-ID: agm021502844 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula

KZr12SbTe15

Alex-ID

agm021502844

Elements

Sites

Space group

P-6 (#174)

Crystal system

hexagonal

Volume

859.14

Å³

Cell a

11.1613

Cell b

11.1613

Cell c

7.9635

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KZr12SbTe15

1.00 · 3.4%

12.00 · 41.4%

1.00 · 3.4%

15.00 · 51.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.9453

eV/atom

Corrected total energy

-182.3401

Raw total energy

-182.3401

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.4053

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC12D15_1_spg174

Decomposition

KZr12SbTe15

Computed at

2024-09-26 10:59:10.249801

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: agm021502844).

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 agm021502844
data_agm021502844
_cell_length_a     11.16131
_cell_length_b     11.16131
_cell_length_c     7.96352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       859.14461
_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 0.50000 1.00000
  Zr1 Zr 0.12603 0.63526 0.50000 1.00000
  Zr2 Zr 0.12808 0.63679 0.00000 1.00000
  Zr3 Zr 0.36474 0.49076 0.50000 1.00000
  Zr4 Zr 0.36322 0.49130 0.00000 1.00000
  Zr5 Zr 0.50924 0.87397 0.50000 1.00000
  Zr6 Zr 0.50870 0.87192 0.00000 1.00000
  Zr7 Zr 0.87266 0.36609 0.25147 1.00000
  Zr8 Zr 0.87266 0.36609 0.74853 1.00000
  Zr9 Zr 0.63391 0.50657 0.25147 1.00000
  Zr10 Zr 0.63391 0.50657 0.74853 1.00000
  Zr11 Zr 0.49343 0.12734 0.25147 1.00000
  Zr12 Zr 0.49343 0.12734 0.74853 1.00000
  Sb1 Sb 0.66667 0.33333 0.50000 1.00000
  Te1 Te 0.05432 0.34704 0.50000 1.00000
  Te2 Te 0.05384 0.34683 0.00000 1.00000
  Te3 Te 0.65296 0.70728 0.50000 1.00000
  Te4 Te 0.65317 0.70701 0.00000 1.00000
  Te5 Te 0.29272 0.94568 0.50000 1.00000
  Te6 Te 0.29299 0.94616 0.00000 1.00000
  Te7 Te 0.94564 0.65539 0.24877 1.00000
  Te8 Te 0.94564 0.65539 0.75123 1.00000
  Te9 Te 0.34461 0.29025 0.24877 1.00000
  Te10 Te 0.34461 0.29025 0.75123 1.00000
  Te11 Te 0.70975 0.05436 0.24877 1.00000
  Te12 Te 0.70975 0.05436 0.75123 1.00000
  Te13 Te 0.66667 0.33333 0.00000 1.00000
  Te14 Te 0.33333 0.66667 0.25064 1.00000
  Te15 Te 0.33333 0.66667 0.74936 1.00000

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