Li6Zn3(PS4)4

Alexandria ALEX

Alex-ID: agm005223050 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li6Zn3(PS4)4

Alex-ID

agm005223050

Elements

Sites

116

Space group

P1 (#1)

Crystal system

triclinic

Volume

2,488.79

Å³

Cell a

9.1713

Cell b

11.6374

Cell c

23.3191

α angle

90.41

β angle

89.99

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li6Zn3(PS4)4

24.00 · 20.7%

12.00 · 10.3%

16.00 · 13.8%

64.00 · 55.2%

Energy & Stability

Energy above hull

0.0119

eV/atom

Formation energy

-1.0940

eV/atom

Corrected total energy

-538.8868

Raw total energy

-496.4254

Electronic Structure

Indirect band gap

2.5602

Direct band gap

2.5602

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6D16_18_spg1

Decomposition

LiZnPS4 Li3PS4

Computed at

2024-10-06 08:07:52

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: agm005223050).

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 agm005223050
data_agm005223050
_cell_length_a     9.17131
_cell_length_b     11.63741
_cell_length_c     23.31906
_cell_angle_alpha  90.41103
_cell_angle_beta   89.99101
_cell_angle_gamma  89.99514
_cell_volume       2488.78595
_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
  Li1 Li 0.74058 0.75002 0.50364 1.00000
  Li2 Li 0.25481 0.51099 0.87410 1.00000
  Li3 Li 0.20668 0.00228 0.88394 1.00000
  Li4 Li 0.68886 0.72860 0.74152 1.00000
  Li5 Li 0.49687 0.50035 0.24937 1.00000
  Li6 Li 0.49007 0.00295 0.25097 1.00000
  Li7 Li 0.48275 0.49947 0.49820 1.00000
  Li8 Li 0.49537 0.00857 0.49962 1.00000
  Li9 Li 0.99831 0.24919 0.37547 1.00000
  Li10 Li 0.99680 0.74767 0.37110 1.00000
  Li11 Li 0.50285 0.48769 0.75102 1.00000
  Li12 Li 0.50823 0.00103 0.75233 1.00000
  Li13 Li 0.00626 0.25614 0.62590 1.00000
  Li14 Li 0.01460 0.75366 0.62637 1.00000
  Li15 Li 0.51695 0.49818 0.00035 1.00000
  Li16 Li 0.50790 0.99674 0.00131 1.00000
  Li17 Li 0.99527 0.25667 0.87255 1.00000
  Li18 Li 0.98848 0.74920 0.87586 1.00000
  Li19 Li 0.99791 0.24482 0.12507 1.00000
  Li20 Li 0.99561 0.74544 0.12507 1.00000
  Li21 Li 0.47394 0.75030 0.62226 1.00000
  Li22 Li 0.51124 0.75455 0.88020 1.00000
  Li23 Li 0.00405 0.50727 0.74589 1.00000
  Li24 Li 0.99019 0.99392 0.00484 1.00000
  Zn1 Zn 0.49774 0.75147 0.12546 1.00000
  Zn2 Zn 0.49948 0.24806 0.12455 1.00000
  Zn3 Zn 0.49116 0.75053 0.37247 1.00000
  Zn4 Zn 0.49627 0.25288 0.37479 1.00000
  Zn5 Zn 0.99813 0.49949 0.24985 1.00000
  Zn6 Zn 0.99763 0.00088 0.24945 1.00000
  Zn7 Zn 0.50356 0.25016 0.62426 1.00000
  Zn8 Zn 0.00518 0.50090 0.50013 1.00000
  Zn9 Zn 0.00312 0.00197 0.49858 1.00000
  Zn10 Zn 0.51539 0.24449 0.87601 1.00000
  Zn11 Zn 0.00463 0.99380 0.74708 1.00000
  Zn12 Zn 0.99638 0.49950 0.00193 1.00000
  P1 P 0.24628 0.74904 0.24950 1.00000
  P2 P 0.24719 0.24984 0.24991 1.00000
  P3 P 0.24699 0.75736 0.49630 1.00000
  P4 P 0.24857 0.25092 0.49941 1.00000
  P5 P 0.74484 0.50216 0.37531 1.00000
  P6 P 0.74910 0.00087 0.37549 1.00000
  P7 P 0.26540 0.76039 0.75979 1.00000
  P8 P 0.25483 0.24982 0.74738 1.00000
  P9 P 0.74706 0.50840 0.62053 1.00000
  P10 P 0.75025 0.00212 0.62485 1.00000
  P11 P 0.25069 0.73826 0.00010 1.00000
  P12 P 0.25205 0.24927 0.00069 1.00000
  P13 P 0.75633 0.49297 0.87451 1.00000
  P14 P 0.76619 0.99793 0.87184 1.00000
  P15 P 0.74868 0.49834 0.12645 1.00000
  P16 P 0.74549 0.99378 0.12804 1.00000
  S1 S 0.13663 0.63148 0.05470 1.00000
  S2 S 0.13586 0.14317 0.05022 1.00000
  S3 S 0.13548 0.63643 0.30195 1.00000
  S4 S 0.13431 0.13844 0.30236 1.00000
  S5 S 0.63250 0.38723 0.17781 1.00000
  S6 S 0.62203 0.89007 0.18084 1.00000
  S7 S 0.13516 0.64532 0.54958 1.00000
  S8 S 0.13272 0.14090 0.55110 1.00000
  S9 S 0.63022 0.39259 0.42748 1.00000
  S10 S 0.62545 0.89012 0.42685 1.00000
  S11 S 0.13385 0.64855 0.80427 1.00000
  S12 S 0.12806 0.14246 0.79887 1.00000
  S13 S 0.63709 0.39486 0.67297 1.00000
  S14 S 0.62106 0.89610 0.67153 1.00000
  S15 S 0.64516 0.38179 0.92853 1.00000
  S16 S 0.65319 0.89953 0.92730 1.00000
  S17 S 0.36288 0.35511 0.30540 1.00000
  S18 S 0.35806 0.85584 0.30548 1.00000
  S19 S 0.36393 0.35291 0.55564 1.00000
  S20 S 0.36311 0.86021 0.54911 1.00000
  S21 S 0.85993 0.10564 0.43196 1.00000
  S22 S 0.86752 0.60650 0.43084 1.00000
  S23 S 0.37298 0.34805 0.80762 1.00000
  S24 S 0.36919 0.87190 0.81482 1.00000
  S25 S 0.87615 0.10241 0.67802 1.00000
  S26 S 0.86166 0.61368 0.67563 1.00000
  S27 S 0.37763 0.35345 0.05229 1.00000
  S28 S 0.36628 0.84799 0.05376 1.00000
  S29 S 0.92365 0.08374 0.91639 1.00000
  S30 S 0.86419 0.60143 0.93159 1.00000
  S31 S 0.85896 0.10310 0.18302 1.00000
  S32 S 0.86199 0.60305 0.18270 1.00000
  S33 S 0.12902 0.85860 0.19820 1.00000
  S34 S 0.13050 0.35966 0.19836 1.00000
  S35 S 0.12137 0.86014 0.44378 1.00000
  S36 S 0.13641 0.36295 0.44704 1.00000
  S37 S 0.63455 0.61349 0.32261 1.00000
  S38 S 0.63064 0.10999 0.32449 1.00000
  S39 S 0.15300 0.85870 0.69992 1.00000
  S40 S 0.14851 0.36194 0.69741 1.00000
  S41 S 0.61744 0.60916 0.56935 1.00000
  S42 S 0.64341 0.11458 0.57118 1.00000
  S43 S 0.12210 0.84543 0.95241 1.00000
  S44 S 0.13408 0.36124 0.94771 1.00000
  S45 S 0.62035 0.59659 0.82717 1.00000
  S46 S 0.65073 0.11298 0.82151 1.00000
  S47 S 0.63631 0.61083 0.07519 1.00000
  S48 S 0.63492 0.10739 0.07519 1.00000
  S49 S 0.36244 0.64542 0.19423 1.00000
  S50 S 0.36131 0.14625 0.19388 1.00000
  S51 S 0.35874 0.64795 0.44114 1.00000
  S52 S 0.36158 0.14720 0.44276 1.00000
  S53 S 0.86497 0.39858 0.32156 1.00000
  S54 S 0.86256 0.89677 0.31988 1.00000
  S55 S 0.41059 0.66610 0.71185 1.00000
  S56 S 0.38055 0.14481 0.69611 1.00000
  S57 S 0.87141 0.40132 0.56905 1.00000
  S58 S 0.87308 0.89576 0.56928 1.00000
  S59 S 0.37849 0.63883 0.94718 1.00000
  S60 S 0.37006 0.14267 0.94351 1.00000
  S61 S 0.88002 0.40080 0.81930 1.00000
  S62 S 0.85979 0.88514 0.81120 1.00000
  S63 S 0.86332 0.39343 0.07079 1.00000
  S64 S 0.85764 0.88991 0.07457 1.00000

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