Zr3S4
Alexandria ALEXAlex-ID: agm005246597 · Space group: P-1 (#2)
Basic Information
Formula
Zr3S4
Alex-ID
agm005246597
Elements
2
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,123.62
ų
Cell a
7.3338
Å
Cell b
7.3817
Å
Cell c
24.3453
Å
α angle
89.77
°
β angle
81.54
°
γ angle
120.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr3S4
Zr
24.00 · 42.9%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0340
eV/atom
Formation energy
-1.9605
eV/atom
Corrected total energy
-447.0235
eV
Raw total energy
-425.7928
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
20.7849
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4_162_spg2
Decomposition
ZrS Zr2S3
Computed at
2024-10-08 21:46:27
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: agm005246597).
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 agm005246597
data_agm005246597
_cell_length_a 7.33375
_cell_length_b 7.38173
_cell_length_c 24.34527
_cell_angle_alpha 89.77136
_cell_angle_beta 81.53678
_cell_angle_gamma 120.05884
_cell_volume 1123.62204
_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
Zr1 Zr 0.23954 0.09495 0.62685 1.00000
Zr2 Zr 0.24741 0.63534 0.62199 1.00000
Zr3 Zr 0.00000 0.00000 0.50000 1.00000
Zr4 Zr 0.00425 0.23377 0.25617 1.00000
Zr5 Zr 0.50000 0.50000 0.50000 1.00000
Zr6 Zr 0.00000 0.50000 0.50000 1.00000
Zr7 Zr 0.76046 0.90505 0.37315 1.00000
Zr8 Zr 0.79100 0.64768 0.62475 1.00000
Zr9 Zr 0.00465 0.77488 0.24832 1.00000
Zr10 Zr 0.47058 0.24197 0.24769 1.00000
Zr11 Zr 0.75259 0.36466 0.37801 1.00000
Zr12 Zr 0.73727 0.34094 0.87708 1.00000
Zr13 Zr 0.26273 0.65906 0.12292 1.00000
Zr14 Zr 0.20899 0.35232 0.37525 1.00000
Zr15 Zr 0.50000 0.00000 0.00000 1.00000
Zr16 Zr 0.00000 0.00000 0.00000 1.00000
Zr17 Zr 0.74318 0.88937 0.87090 1.00000
Zr18 Zr 0.25682 0.11063 0.12910 1.00000
Zr19 Zr 0.71680 0.11097 0.12290 1.00000
Zr20 Zr 0.50000 0.50000 0.00000 1.00000
Zr21 Zr 0.99575 0.76623 0.74383 1.00000
Zr22 Zr 0.52942 0.75803 0.75231 1.00000
Zr23 Zr 0.28320 0.88903 0.87710 1.00000
Zr24 Zr 0.99535 0.22512 0.75168 1.00000
S1 S 0.62892 0.81258 0.56325 1.00000
S2 S 0.84196 0.17150 0.44578 1.00000
S3 S 0.11874 0.30663 0.56530 1.00000
S4 S 0.37116 0.68008 0.43489 1.00000
S5 S 0.11818 0.56424 0.31157 1.00000
S6 S 0.62884 0.31992 0.56511 1.00000
S7 S 0.15804 0.82850 0.55422 1.00000
S8 S 0.61701 0.06662 0.31126 1.00000
S9 S 0.88126 0.69337 0.43470 1.00000
S10 S 0.37879 0.92286 0.19436 1.00000
S11 S 0.87375 0.43327 0.18878 1.00000
S12 S 0.13132 0.04346 0.31854 1.00000
S13 S 0.62866 0.32147 0.06148 1.00000
S14 S 0.37108 0.18742 0.43675 1.00000
S15 S 0.36732 0.44061 0.18569 1.00000
S16 S 0.61879 0.55944 0.31435 1.00000
S17 S 0.87932 0.68726 0.93448 1.00000
S18 S 0.11473 0.80834 0.06138 1.00000
S19 S 0.36893 0.19599 0.93654 1.00000
S20 S 0.63107 0.80401 0.06346 1.00000
S21 S 0.13176 0.05890 0.81390 1.00000
S22 S 0.86824 0.94110 0.18610 1.00000
S23 S 0.88527 0.19166 0.93862 1.00000
S24 S 0.12068 0.31274 0.06552 1.00000
S25 S 0.63268 0.55939 0.81431 1.00000
S26 S 0.38121 0.44056 0.68565 1.00000
S27 S 0.86868 0.95654 0.68146 1.00000
S28 S 0.12625 0.56673 0.81122 1.00000
S29 S 0.37134 0.67853 0.93852 1.00000
S30 S 0.38299 0.93338 0.68874 1.00000
S31 S 0.62121 0.07714 0.80564 1.00000
S32 S 0.88182 0.43576 0.68843 1.00000
