Li4Zn(PS4)2

Alexandria ALEX

Alex-ID: agm005255372 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4Zn(PS4)2

Alex-ID

agm005255372

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

943.58

Å³

Cell a

10.2333

Cell b

10.2701

Cell c

10.2736

α angle

77.29

β angle

65.76

γ angle

75.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Zn(PS4)2

12.00 · 26.7%

3.00 · 6.7%

6.00 · 13.3%

24.00 · 53.3%

Energy & Stability

Energy above hull

0.0217

eV/atom

Formation energy

-1.1470

eV/atom

Corrected total energy

-209.9354

Raw total energy

-194.0124

Electronic Structure

Indirect band gap

2.7466

Direct band gap

2.8094

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

AB2C4D8_190_spg1

Decomposition

LiZnPS4 Li3PS4

Computed at

2024-10-05 21:54:42

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: agm005255372).

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 agm005255372
data_agm005255372
_cell_length_a     10.23335
_cell_length_b     10.27008
_cell_length_c     10.27357
_cell_angle_alpha  77.29191
_cell_angle_beta   65.76294
_cell_angle_gamma  75.15574
_cell_volume       943.58460
_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 0.59714 0.23785 0.31645 1.00000
  Li2 Li 0.42319 0.75568 0.66473 1.00000
  Li3 Li 0.23897 0.25125 0.99643 1.00000
  Li4 Li 0.91301 0.25470 0.68276 1.00000
  Li5 Li 0.83214 0.49914 0.33414 1.00000
  Li6 Li 0.50293 0.49841 0.99466 1.00000
  Li7 Li 0.34834 0.99049 0.32145 1.00000
  Li8 Li 0.99403 0.00618 0.01085 1.00000
  Li9 Li 0.16602 0.51093 0.66814 1.00000
  Li10 Li 0.54393 0.37578 0.65534 1.00000
  Li11 Li 0.20855 0.36469 0.33204 1.00000
  Li12 Li 0.04718 0.88505 0.67760 1.00000
  Zn1 Zn 0.08465 0.75235 0.33245 1.00000
  Zn2 Zn 0.74070 0.74940 0.01102 1.00000
  Zn3 Zn 0.65981 0.00000 0.66797 1.00000
  P1 P 0.46214 0.62259 0.33164 1.00000
  P2 P 0.29669 0.13144 0.66000 1.00000
  P3 P 0.11957 0.63056 0.00546 1.00000
  P4 P 0.95731 0.12204 0.34385 1.00000
  P5 P 0.61402 0.12247 0.99614 1.00000
  P6 P 0.79811 0.62122 0.66389 1.00000
  S1 S 0.36071 0.16796 0.43958 1.00000
  S2 S 0.19059 0.68068 0.78451 1.00000
  S3 S 0.01082 0.17244 0.13047 1.00000
  S4 S 0.85651 0.68048 0.44498 1.00000
  S5 S 0.51836 0.67331 0.11142 1.00000
  S6 S 0.68743 0.16945 0.76964 1.00000
  S7 S 0.46704 0.78146 0.41326 1.00000
  S8 S 0.30110 0.29756 0.73824 1.00000
  S9 S 0.13376 0.79372 0.08336 1.00000
  S10 S 0.96213 0.28468 0.42826 1.00000
  S11 S 0.63793 0.28281 0.06358 1.00000
  S12 S 0.79588 0.79399 0.75081 1.00000
  S13 S 0.59231 0.45062 0.38927 1.00000
  S14 S 0.42401 0.96470 0.73363 1.00000
  S15 S 0.25367 0.46057 0.06150 1.00000
  S16 S 0.09659 0.95170 0.40650 1.00000
  S17 S 0.75647 0.95784 0.05340 1.00000
  S18 S 0.92820 0.46671 0.73437 1.00000
  S19 S 0.59231 0.57938 0.73806 1.00000
  S20 S 0.41350 0.07676 0.07090 1.00000
  S21 S 0.25149 0.57509 0.40613 1.00000
  S22 S 0.09096 0.08381 0.75131 1.00000
  S23 S 0.75512 0.06767 0.41968 1.00000
  S24 S 0.91633 0.57940 0.07683 1.00000

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