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PH8IN4

Alexandria ALEX

Alex-ID: agm005285825 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
PH8IN4
Alex-ID
agm005285825
Elements
4
Sites
28
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
457.24
ų
Cell a
7.3374
Å
Cell b
7.3374
Å
Cell c
8.4930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PH8IN4
P
2.00 · 7.1%
H
16.00 · 57.1%
I
2.00 · 7.1%
N
8.00 · 28.6%

Energy & Stability

Energy above hull
0.5370
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-131.3088
eV
Raw total energy
-131.3087
eV

Electronic Structure

Indirect band gap
1.0657
eV
Direct band gap
1.0915
eV
DOS at Fermi level
-0.0476
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4D8_48_spg125

Decomposition

PH8IN4

Computed at

2023-05-11 07:24:50.822236

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: agm005285825).

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 agm005285825
data_agm005285825
_cell_length_a     7.33740
_cell_length_b     7.33740
_cell_length_c     8.49296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.23908
_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
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  H1 H 0.18658 0.47422 0.18564 1.00000
  H2 H 0.68658 0.02578 0.18564 1.00000
  H3 H 0.31342 0.97422 0.18564 1.00000
  H4 H 0.81342 0.52578 0.18564 1.00000
  H5 H 0.31342 0.02578 0.81436 1.00000
  H6 H 0.81342 0.47422 0.81436 1.00000
  H7 H 0.18658 0.52578 0.81436 1.00000
  H8 H 0.68658 0.97422 0.81436 1.00000
  H9 H 0.47422 0.18658 0.81436 1.00000
  H10 H 0.02578 0.68658 0.81436 1.00000
  H11 H 0.97422 0.31342 0.81436 1.00000
  H12 H 0.52578 0.81342 0.81436 1.00000
  H13 H 0.02578 0.31342 0.18564 1.00000
  H14 H 0.47422 0.81342 0.18564 1.00000
  H15 H 0.52578 0.18658 0.18564 1.00000
  H16 H 0.97422 0.68658 0.18564 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  N1 N 0.06985 0.43015 0.24100 1.00000
  N2 N 0.56985 0.06985 0.24100 1.00000
  N3 N 0.43015 0.93015 0.24100 1.00000
  N4 N 0.93015 0.56985 0.24100 1.00000
  N5 N 0.43015 0.06985 0.75900 1.00000
  N6 N 0.93015 0.43015 0.75900 1.00000
  N7 N 0.06985 0.56985 0.75900 1.00000
  N8 N 0.56985 0.93015 0.75900 1.00000
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