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Zn3P2(HI)2

Alexandria ALEX

Alex-ID: agm080317948 · Space group: I2_13 (#199)

Basic Information

Formula
Zn3P2(HI)2
Alex-ID
agm080317948
Elements
4
Sites
18
Space group
I2_13 (#199)
Crystal system
cubic
Volume
423.27
ų
Cell a
8.1925
Å
Cell b
8.1925
Å
Cell c
8.1925
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3P2(HI)2
Zn
6.00 · 33.3%
P
4.00 · 22.2%
H
4.00 · 22.2%
I
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3302
eV/atom
Corrected total energy
-54.4116
eV
Raw total energy
-54.4116
eV

Electronic Structure

Indirect band gap
2.1079
eV
Direct band gap
2.1079
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3_132_spg199

Decomposition

Zn3P2(HI)2

Computed at

2025-02-24 08:49:24

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: agm080317948).

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 agm080317948
data_agm080317948
_cell_length_a     8.19246
_cell_length_b     8.19246
_cell_length_c     8.19246
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       423.27291
_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 0.57027 0.32027 0.25000 1.00000
  Zn2 Zn 0.92973 0.17973 0.75000 1.00000
  Zn3 Zn 0.25000 0.57027 0.32027 1.00000
  Zn4 Zn 0.75000 0.92973 0.17973 1.00000
  Zn5 Zn 0.32027 0.25000 0.57027 1.00000
  Zn6 Zn 0.17973 0.75000 0.92973 1.00000
  P1 P 0.45145 0.45145 0.45145 1.00000
  P2 P 0.00000 0.04855 0.50000 1.00000
  P3 P 0.04855 0.50000 0.00000 1.00000
  P4 P 0.50000 0.00000 0.04855 1.00000
  H1 H 0.62524 0.62524 0.62524 1.00000
  H2 H 0.00000 0.87476 0.50000 1.00000
  H3 H 0.87476 0.50000 0.00000 1.00000
  H4 H 0.50000 0.00000 0.87476 1.00000
  I1 I 0.96958 0.96958 0.96958 1.00000
  I2 I 0.00000 0.53042 0.50000 1.00000
  I3 I 0.53042 0.50000 0.00000 1.00000
  I4 I 0.50000 0.00000 0.53042 1.00000
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