Navigation

HEAS Data Platform · Materials Science Database

P4Se5I2

Alexandria ALEX

Alex-ID: agm005659907 · Space group: P-1 (#2)

Basic Information

Formula
P4Se5I2
Alex-ID
agm005659907
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.80
ų
Cell a
5.9100
Å
Cell b
8.8109
Å
Cell c
9.1691
Å
α angle
115.37
°
β angle
61.83
°
γ angle
95.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P4Se5I2
P
4.00 · 36.4%
Se
5.00 · 45.5%
I
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2302
eV/atom
Formation energy
0.1677
eV/atom
Corrected total energy
-40.3481
eV
Raw total energy
-40.3481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0759
eV
DOS at Fermi level
1.4176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1050_spg2

Decomposition

P4Se3I2 Se

Computed at

2023-06-22 10:09:01.092879

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: agm005659907).

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 agm005659907
data_agm005659907
_cell_length_a     5.90998
_cell_length_b     8.81091
_cell_length_c     9.16906
_cell_angle_alpha  115.36851
_cell_angle_beta   61.82753
_cell_angle_gamma  95.41399
_cell_volume       376.79678
_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 0.38546 0.01558 0.13954 1.00000
  P2 P 0.61454 0.98442 0.86046 1.00000
  P3 P 0.79562 0.73766 0.81908 1.00000
  P4 P 0.20438 0.26234 0.18092 1.00000
  Se1 Se 0.18254 0.26915 0.95056 1.00000
  Se2 Se 0.81746 0.73085 0.04944 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  Se4 Se 0.69336 0.26828 0.98760 1.00000
  Se5 Se 0.30664 0.73172 0.01240 1.00000
  I1 I 0.30549 0.76141 0.54814 1.00000
  I2 I 0.69451 0.23859 0.45186 1.00000
Get direct link