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K2ZrAlS5

Alexandria ALEX

Alex-ID: agm005159893 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2ZrAlS5
Alex-ID
agm005159893
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
486.31
ų
Cell a
3.6863
Å
Cell b
9.7086
Å
Cell c
13.8400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZrAlS5
K
4.00 · 22.2%
Zr
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-1.5735
eV/atom
Corrected total energy
-98.5929
eV
Raw total energy
-91.9583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
8.0574
Total magnetisation
1.4632
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

K2ZrS3 ZrS3 KAlS2

Computed at

2023-01-06 14:15:14.352888

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: agm005159893).

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 agm005159893
data_agm005159893
_cell_length_a     3.68632
_cell_length_b     9.70864
_cell_length_c     13.84001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.94387
_cell_volume       486.31404
_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 0.86841 0.73681 0.81498 1.00000
  K2 K 0.12101 0.24202 0.68391 1.00000
  K3 K 0.13159 0.26319 0.31498 1.00000
  K4 K 0.87899 0.75798 0.18391 1.00000
  Zr1 Zr 0.78866 0.57731 0.52461 1.00000
  Zr2 Zr 0.21134 0.42269 0.02461 1.00000
  Al1 Al 0.57027 0.14053 0.93189 1.00000
  Al2 Al 0.42973 0.85947 0.43189 1.00000
  S1 S 0.33793 0.67586 0.00322 1.00000
  S2 S 0.68759 0.37519 0.89039 1.00000
  S3 S 0.50714 0.01428 0.79733 1.00000
  S4 S 0.29599 0.59198 0.64851 1.00000
  S5 S 0.93912 0.87823 0.52914 1.00000
  S6 S 0.66207 0.32414 0.50322 1.00000
  S7 S 0.31241 0.62481 0.39039 1.00000
  S8 S 0.49286 0.98572 0.29733 1.00000
  S9 S 0.70401 0.40802 0.14851 1.00000
  S10 S 0.06088 0.12177 0.02914 1.00000
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