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P2H7Se

Alexandria ALEX

Alex-ID: agm006198260 · Space group: P1 (#1)

Basic Information

Formula
P2H7Se
Alex-ID
agm006198260
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.54
ų
Cell a
7.0517
Å
Cell b
4.2667
Å
Cell c
8.5587
Å
α angle
76.43
°
β angle
65.28
°
γ angle
123.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2H7Se
H
7.00 · 70.0%
Se
1.00 · 10.0%
P
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
0.0058
eV/atom
Corrected total energy
-36.9303
eV
Raw total energy
-36.9303
eV

Electronic Structure

Indirect band gap
0.4320
eV
Direct band gap
0.9586
eV
DOS at Fermi level
-0.0348
Total magnetisation
1.0006
μB

Additional Information

Prototype ID

AB2C7_935_spg1

Decomposition

H2Se PH3 PSe

Computed at

2024-02-06 16:32:02

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: agm006198260).

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 agm006198260
data_agm006198260
_cell_length_a     7.05172
_cell_length_b     4.26666
_cell_length_c     8.55874
_cell_angle_alpha  76.43437
_cell_angle_beta   65.28441
_cell_angle_gamma  123.34767
_cell_volume       154.53770
_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
  H1 H 0.15628 0.88638 0.99921 1.00000
  H2 H 0.60162 0.65554 0.94184 1.00000
  H3 H 0.66406 0.69460 0.62341 1.00000
  H4 H 0.28929 0.21599 0.38147 1.00000
  H5 H 0.18351 0.43910 0.56087 1.00000
  H6 H 0.31733 0.73634 0.25793 1.00000
  H7 H 0.70133 0.62890 0.93505 1.00000
  Se1 Se 0.21425 0.71345 0.87291 1.00000
  P1 P 0.67136 0.43062 0.54918 1.00000
  P2 P 0.43336 0.65647 0.34633 1.00000
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