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P4H5I2

Alexandria ALEX

Alex-ID: agm005659972 · Space group: C2/m (#12)

Basic Information

Formula
P4H5I2
Alex-ID
agm005659972
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.86
ų
Cell a
6.5540
Å
Cell b
6.5540
Å
Cell c
9.7555
Å
α angle
49.73
°
β angle
49.73
°
γ angle
52.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P4H5I2
P
4.00 · 36.4%
H
5.00 · 45.5%
I
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-40.8774
eV
Raw total energy
-40.8774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_891_spg12

Decomposition

PH4I P PI2

Computed at

2023-06-25 15:05:09.738346

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: agm005659972).

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 agm005659972
data_agm005659972
_cell_length_a     6.55397
_cell_length_b     6.55397
_cell_length_c     9.75554
_cell_angle_alpha  49.72867
_cell_angle_beta   49.72867
_cell_angle_gamma  52.20680
_cell_volume       229.86155
_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 0.57754 0.57754 0.83582 1.00000
  P2 P 0.42246 0.42246 0.16418 1.00000
  P3 P 0.18852 0.18852 0.25554 1.00000
  P4 P 0.81148 0.81148 0.74446 1.00000
  H1 H 0.38419 0.00752 0.15543 1.00000
  H2 H 0.61581 0.99248 0.84457 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
  H4 H 0.00752 0.38419 0.15543 1.00000
  H5 H 0.99248 0.61581 0.84457 1.00000
  I1 I 0.86468 0.86468 0.26587 1.00000
  I2 I 0.13532 0.13532 0.73413 1.00000
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