K2ZrS4
Alexandria ALEXAlex-ID: agm005258290 · Space group: Pbca (#61)
Basic Information
Formula
K2ZrS4
Alex-ID
agm005258290
Elements
3
Sites
56
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,541.03
ų
Cell a
6.7855
Å
Cell b
9.5469
Å
Cell c
23.7883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2ZrS4
K
16.00 · 28.6%
Zr
8.00 · 14.3%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6600
eV/atom
Corrected total energy
-311.0595
eV
Raw total energy
-289.8288
eV
Electronic Structure
Indirect band gap
1.8384
eV
Direct band gap
1.8384
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4_336_spg61
Decomposition
K2ZrS4
Computed at
2023-04-19 21:18:52.008682
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: agm005258290).
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 agm005258290
data_agm005258290
_cell_length_a 6.78550
_cell_length_b 9.54694
_cell_length_c 23.78832
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1541.02600
_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 0.08344 0.06727 0.20189 1.00000
K2 K 0.58344 0.43273 0.20189 1.00000
K3 K 0.19701 0.85916 0.96594 1.00000
K4 K 0.19701 0.35916 0.53406 1.00000
K5 K 0.80299 0.64084 0.46594 1.00000
K6 K 0.58344 0.93273 0.29811 1.00000
K7 K 0.41656 0.06727 0.70189 1.00000
K8 K 0.41656 0.56727 0.79811 1.00000
K9 K 0.69701 0.14084 0.53406 1.00000
K10 K 0.91656 0.43273 0.70189 1.00000
K11 K 0.91656 0.93273 0.79811 1.00000
K12 K 0.08344 0.56727 0.29811 1.00000
K13 K 0.30299 0.35916 0.03406 1.00000
K14 K 0.69701 0.64084 0.96594 1.00000
K15 K 0.30299 0.85916 0.46594 1.00000
K16 K 0.80299 0.14084 0.03406 1.00000
Zr1 Zr 0.56413 0.82992 0.12908 1.00000
Zr2 Zr 0.43587 0.17008 0.87092 1.00000
Zr3 Zr 0.06413 0.67008 0.12908 1.00000
Zr4 Zr 0.93587 0.32992 0.87092 1.00000
Zr5 Zr 0.43587 0.67008 0.62908 1.00000
Zr6 Zr 0.93587 0.82992 0.62908 1.00000
Zr7 Zr 0.56413 0.32992 0.37092 1.00000
Zr8 Zr 0.06413 0.17008 0.37092 1.00000
S1 S 0.41405 0.91123 0.83945 1.00000
S2 S 0.41405 0.41123 0.66055 1.00000
S3 S 0.86644 0.32562 0.43709 1.00000
S4 S 0.60707 0.94641 0.90780 1.00000
S5 S 0.69227 0.24092 0.79777 1.00000
S6 S 0.89293 0.94641 0.40780 1.00000
S7 S 0.89293 0.44641 0.09220 1.00000
S8 S 0.19227 0.75908 0.70223 1.00000
S9 S 0.69227 0.74092 0.70223 1.00000
S10 S 0.86644 0.82562 0.06291 1.00000
S11 S 0.91405 0.08877 0.66055 1.00000
S12 S 0.39293 0.05359 0.09220 1.00000
S13 S 0.58595 0.08877 0.16055 1.00000
S14 S 0.13356 0.67438 0.56291 1.00000
S15 S 0.19227 0.25908 0.79777 1.00000
S16 S 0.80773 0.24092 0.29777 1.00000
S17 S 0.08595 0.91123 0.33945 1.00000
S18 S 0.10707 0.55359 0.90780 1.00000
S19 S 0.36644 0.67438 0.06291 1.00000
S20 S 0.63356 0.32562 0.93709 1.00000
S21 S 0.60707 0.44641 0.59220 1.00000
S22 S 0.39293 0.55359 0.40780 1.00000
S23 S 0.36644 0.17438 0.43709 1.00000
S24 S 0.80773 0.74092 0.20223 1.00000
S25 S 0.91405 0.58877 0.83945 1.00000
S26 S 0.30773 0.75908 0.20223 1.00000
S27 S 0.58595 0.58877 0.33945 1.00000
S28 S 0.30773 0.25908 0.29777 1.00000
S29 S 0.08595 0.41123 0.16055 1.00000
S30 S 0.63356 0.82562 0.56291 1.00000
S31 S 0.13356 0.17438 0.93709 1.00000
S32 S 0.10707 0.05359 0.59220 1.00000
