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HEAS Data Platform · Materials Science Database

Zn4PS2I

Alexandria ALEX

Alex-ID: agm044345668 · Space group: I-42m (#121)

Basic Information

Formula
Zn4PS2I
Alex-ID
agm044345668
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
183.43
ų
Cell a
5.6878
Å
Cell b
5.6878
Å
Cell c
6.9515
Å
α angle
65.85
°
β angle
114.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4PS2I
Zn
4.00 · 50.0%
P
1.00 · 12.5%
S
2.00 · 25.0%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.6978
eV/atom
Corrected total energy
-25.9102
eV
Raw total energy
-24.5833
eV

Electronic Structure

Indirect band gap
1.2900
eV
Direct band gap
1.2900
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_883_spg5

Decomposition

Zn2PI ZnS

Computed at

2025-01-19 03:55:39

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: agm044345668).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm044345668
data_agm044345668
_cell_length_a     5.68779
_cell_length_b     5.68779
_cell_length_c     6.95146
_cell_angle_alpha  65.85284
_cell_angle_beta   114.14716
_cell_angle_gamma  90.00068
_cell_volume       183.43156
_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 0.84858 0.15142 0.27224 1.00000
  Zn2 Zn 0.57598 0.84876 0.72758 1.00000
  Zn3 Zn 0.15124 0.42402 0.72758 1.00000
  Zn4 Zn 0.42363 0.57637 0.27201 1.00000
  P1 P 0.50003 0.49997 0.99987 1.00000
  S1 S 0.74984 0.75013 0.49988 1.00000
  S2 S 0.24987 0.25016 0.49988 1.00000
  I1 I 0.99997 0.00003 0.99983 1.00000
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