Li10Zn(PS4)4

Alexandria ALEX

Alex-ID: agm005248274 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li10Zn(PS4)4

Alex-ID

agm005248274

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

634.30

Å³

Cell a

6.4878

Cell b

9.9935

Cell c

10.1126

α angle

75.36

β angle

89.76

γ angle

89.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li10Zn(PS4)4

10.00 · 32.3%

1.00 · 3.2%

4.00 · 12.9%

16.00 · 51.6%

Energy & Stability

Energy above hull

0.0215

eV/atom

Formation energy

-1.2061

eV/atom

Corrected total energy

-145.4851

Raw total energy

-134.8697

Electronic Structure

Indirect band gap

2.6532

Direct band gap

2.6647

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB4C10D16_11_spg1

Decomposition

LiZnPS4 Li3PS4

Computed at

2023-05-15 09:52:39.029020

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: agm005248274).

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 agm005248274
data_agm005248274
_cell_length_a     6.48777
_cell_length_b     9.99346
_cell_length_c     10.11258
_cell_angle_alpha  75.36093
_cell_angle_beta   89.76425
_cell_angle_gamma  89.19255
_cell_volume       634.30431
_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 0.30499 0.10679 0.13350 1.00000
  Li2 Li 0.66661 0.36674 0.89009 1.00000
  Li3 Li 0.69768 0.88233 0.37402 1.00000
  Li4 Li 0.96761 0.68131 0.12860 1.00000
  Li5 Li 0.67553 0.11284 0.63173 1.00000
  Li6 Li 0.31693 0.86196 0.89039 1.00000
  Li7 Li 0.31834 0.38802 0.36617 1.00000
  Li8 Li 0.13634 0.24055 0.74776 1.00000
  Li9 Li 0.82871 0.74355 0.76984 1.00000
  Li10 Li 0.84749 0.25603 0.24943 1.00000
  Zn1 Zn 0.30059 0.62823 0.61076 1.00000
  P1 P 0.79422 0.50388 0.49406 1.00000
  P2 P 0.81716 0.99878 0.00373 1.00000
  P3 P 0.17177 0.48597 0.99065 1.00000
  P4 P 0.17536 0.99758 0.51009 1.00000
  S1 S 0.11106 0.93220 0.06288 1.00000
  S2 S 0.10613 0.45285 0.54948 1.00000
  S3 S 0.79914 0.16443 0.83366 1.00000
  S4 S 0.75068 0.66160 0.32995 1.00000
  S5 S 0.65041 0.54743 0.66558 1.00000
  S6 S 0.67623 0.06265 0.16202 1.00000
  S7 S 0.30325 0.31906 0.93867 1.00000
  S8 S 0.32563 0.84019 0.44660 1.00000
  S9 S 0.18251 0.66209 0.81955 1.00000
  S10 S 0.18986 0.16562 0.34253 1.00000
  S11 S 0.86761 0.46193 0.04595 1.00000
  S12 S 0.87651 0.93894 0.56067 1.00000
  S13 S 0.32473 0.54944 0.13669 1.00000
  S14 S 0.31653 0.04563 0.67364 1.00000
  S15 S 0.67572 0.82776 0.97067 1.00000
  S16 S 0.67335 0.32884 0.45539 1.00000

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