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K2ZrSbS5

Alexandria ALEX

Alex-ID: agm005159545 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2ZrSbS5
Alex-ID
agm005159545
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
518.37
ų
Cell a
4.1488
Å
Cell b
9.3027
Å
Cell c
13.7778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZrSbS5
K
4.00 · 22.2%
Zr
2.00 · 11.1%
Sb
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-1.3399
eV/atom
Corrected total energy
-95.1428
eV
Raw total energy
-88.5082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

K2ZrS3 ZrS3 KSbS2

Computed at

2023-01-19 13:53:08.623276

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: agm005159545).

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 agm005159545
data_agm005159545
_cell_length_a     4.14880
_cell_length_b     9.30274
_cell_length_c     13.77777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.88458
_cell_volume       518.36673
_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 0.86368 0.72737 0.81716 1.00000
  K2 K 0.11234 0.22469 0.66909 1.00000
  K3 K 0.13632 0.27263 0.31716 1.00000
  K4 K 0.88766 0.77531 0.16909 1.00000
  Zr1 Zr 0.78283 0.56567 0.53571 1.00000
  Zr2 Zr 0.21717 0.43433 0.03571 1.00000
  Sb1 Sb 0.55592 0.11184 0.93563 1.00000
  Sb2 Sb 0.44408 0.88816 0.43563 1.00000
  S1 S 0.34342 0.68684 0.99889 1.00000
  S2 S 0.68883 0.37766 0.90104 1.00000
  S3 S 0.50082 0.00163 0.78121 1.00000
  S4 S 0.29191 0.58381 0.64673 1.00000
  S5 S 0.94397 0.88795 0.53853 1.00000
  S6 S 0.65658 0.31316 0.49889 1.00000
  S7 S 0.31117 0.62234 0.40104 1.00000
  S8 S 0.49918 0.99837 0.28121 1.00000
  S9 S 0.70809 0.41619 0.14673 1.00000
  S10 S 0.05603 0.11205 0.03853 1.00000
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