ZnS
Alexandria ALEXAlex-ID: agm005290980 · Space group: P1 (#1)
Basic Information
Formula
ZnS
Alex-ID
agm005290980
Elements
2
Sites
100
Space group
P1 (#1)
Crystal system
triclinic
Volume
2,315.59
ų
Cell a
12.8783
Å
Cell b
13.1767
Å
Cell c
13.7601
Å
α angle
97.01
°
β angle
87.89
°
γ angle
89.22
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnS
Zn
50.00 · 50.0%
S
50.00 · 50.0%
Energy & Stability
Energy above hull
0.3855
eV/atom
Formation energy
-0.7517
eV/atom
Corrected total energy
-345.4575
eV
Raw total energy
-312.2845
eV
Electronic Structure
Indirect band gap
1.2128
eV
Direct band gap
1.2338
eV
DOS at Fermi level
-0.0179
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11584_spg1
Decomposition
ZnS
Computed at
2024-10-09 07:04:41
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: agm005290980).
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 agm005290980
data_agm005290980
_cell_length_a 12.87831
_cell_length_b 13.17671
_cell_length_c 13.76012
_cell_angle_alpha 97.00983
_cell_angle_beta 87.88673
_cell_angle_gamma 89.21917
_cell_volume 2315.58984
_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
Zn1 Zn 0.31350 0.67965 0.17219 1.00000
Zn2 Zn 0.36612 0.41911 0.47814 1.00000
Zn3 Zn 0.96142 0.93235 0.71100 1.00000
Zn4 Zn 0.62770 0.16198 0.07936 1.00000
Zn5 Zn 0.28350 0.01028 0.42804 1.00000
Zn6 Zn 0.58390 0.92994 0.97429 1.00000
Zn7 Zn 0.77431 0.17903 0.36599 1.00000
Zn8 Zn 0.07757 0.16857 0.31677 1.00000
Zn9 Zn 0.76454 0.47164 0.75870 1.00000
Zn10 Zn 0.81473 0.92296 0.20819 1.00000
Zn11 Zn 0.50146 0.25488 0.90299 1.00000
Zn12 Zn 0.72994 0.67760 0.91516 1.00000
Zn13 Zn 0.19436 0.37084 0.67547 1.00000
Zn14 Zn 0.83108 0.97170 0.97496 1.00000
Zn15 Zn 0.71993 0.77705 0.71938 1.00000
Zn16 Zn 0.75129 0.42168 0.02188 1.00000
Zn17 Zn 0.57147 0.59295 0.06738 1.00000
Zn18 Zn 0.05721 0.14339 0.85363 1.00000
Zn19 Zn 0.23318 0.17041 0.99814 1.00000
Zn20 Zn 0.99441 0.67833 0.82000 1.00000
Zn21 Zn 0.28570 0.92747 0.02919 1.00000
Zn22 Zn 0.16297 0.90127 0.88309 1.00000
Zn23 Zn 0.60533 0.30278 0.57935 1.00000
Zn24 Zn 0.27226 0.81884 0.56676 1.00000
Zn25 Zn 0.90360 0.76874 0.48993 1.00000
Zn26 Zn 0.10122 0.85385 0.04490 1.00000
Zn27 Zn 0.54980 0.43473 0.87943 1.00000
Zn28 Zn 0.95741 0.16122 0.60636 1.00000
Zn29 Zn 0.75966 0.16511 0.80545 1.00000
Zn30 Zn 0.47966 0.31847 0.73467 1.00000
Zn31 Zn 0.77713 0.50763 0.52010 1.00000
Zn32 Zn 0.32983 0.14166 0.72959 1.00000
Zn33 Zn 0.00605 0.11422 0.15696 1.00000
Zn34 Zn 0.44898 0.16301 0.12503 1.00000
Zn35 Zn 0.31485 0.63389 0.72823 1.00000
Zn36 Zn 0.39447 0.70429 0.87763 1.00000
Zn37 Zn 0.71598 0.00801 0.55510 1.00000
Zn38 Zn 0.26813 0.59402 0.39928 1.00000
Zn39 Zn 0.14696 0.59922 0.98714 1.00000
Zn40 Zn 0.20822 0.02222 0.26898 1.00000
Zn41 Zn 0.91604 0.63556 0.13408 1.00000
Zn42 Zn 0.60280 0.90745 0.37613 1.00000
Zn43 Zn 0.29403 0.42715 0.92067 1.00000
Zn44 Zn 0.14854 0.76649 0.31438 1.00000
Zn45 Zn 0.04822 0.58696 0.58665 1.00000
Zn46 Zn 0.89447 0.38265 0.30043 1.00000
Zn47 Zn 0.98617 0.38904 0.81289 1.00000
Zn48 Zn 0.03391 0.37533 0.07282 1.00000
Zn49 Zn 0.42271 0.21369 0.58572 1.00000
Zn50 Zn 0.45135 0.69592 0.42786 1.00000
S1 S 0.42551 0.87655 0.92980 1.00000
S2 S 0.85180 0.22089 0.21443 1.00000
S3 S 0.92204 0.59576 0.47921 1.00000
S4 S 0.22272 0.06477 0.84658 1.00000
S5 S 0.18773 0.59736 0.25799 1.00000
S6 S 0.90045 0.05524 0.84209 1.00000
S7 S 0.21117 0.84654 0.17672 1.00000
S8 S 0.86670 0.76446 0.26459 1.00000
S9 S 0.53412 0.96545 0.53219 1.00000
S10 S 0.06664 0.24590 0.72279 1.00000
S11 S 0.00850 0.70242 0.99778 1.00000
S12 S 0.72378 0.84805 0.88349 1.00000
S13 S 0.07647 0.81148 0.75531 1.00000
S14 S 0.57122 0.41341 0.04753 1.00000
S15 S 0.82790 0.63611 0.76627 1.00000
S16 S 0.96581 0.48417 0.19252 1.00000
S17 S 0.95211 0.95460 0.09671 1.00000
S18 S 0.73739 0.29339 0.13502 1.00000
S19 S 0.44730 0.72803 0.59856 1.00000
S20 S 0.10736 0.43235 0.93753 1.00000
S21 S 0.57530 0.73909 0.30770 1.00000
S22 S 0.81452 0.35521 0.85902 1.00000
S23 S 0.28776 0.08445 0.12793 1.00000
S24 S 0.98059 0.83633 0.35731 1.00000
S25 S 0.35263 0.29659 0.00106 1.00000
S26 S 0.20872 0.99781 0.59312 1.00000
S27 S 0.49322 0.72822 0.17620 1.00000
S28 S 0.64004 0.30045 0.40203 1.00000
S29 S 0.43380 0.51710 0.37726 1.00000
S30 S 0.06409 0.51391 0.72556 1.00000
S31 S 0.76075 0.60361 0.05619 1.00000
S32 S 0.61792 0.12329 0.90041 1.00000
S33 S 0.60135 0.77998 0.59639 1.00000
S34 S 0.04670 0.99427 0.57097 1.00000
S35 S 0.90496 0.25542 0.48174 1.00000
S36 S 0.02372 0.32614 0.40584 1.00000
S37 S 0.81988 0.87420 0.61175 1.00000
S38 S 0.69323 0.99285 0.10108 1.00000
S39 S 0.27051 0.29771 0.52417 1.00000
S40 S 0.21840 0.64090 0.56589 1.00000
S41 S 0.55912 0.61213 0.89298 1.00000
S42 S 0.30568 0.81542 0.39870 1.00000
S43 S 0.76585 0.16355 0.63445 1.00000
S44 S 0.31888 0.60581 0.00564 1.00000
S45 S 0.72430 0.42977 0.37028 1.00000
S46 S 0.75255 0.00329 0.36813 1.00000
S47 S 0.45534 0.08021 0.45705 1.00000
S48 S 0.65940 0.46888 0.63327 1.00000
S49 S 0.33551 0.43980 0.75689 1.00000
S50 S 0.05411 0.20611 0.02782 1.00000
