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P2H7Cl2

Alexandria ALEX

Alex-ID: agm003318656 · Space group: C2/m (#12)

Basic Information

Formula
P2H7Cl2
Alex-ID
agm003318656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.92
ų
Cell a
4.2570
Å
Cell b
5.8111
Å
Cell c
5.8111
Å
α angle
98.31
°
β angle
80.79
°
γ angle
80.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2H7Cl2
P
2.00 · 18.2%
H
7.00 · 63.6%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
-0.2543
eV/atom
Corrected total energy
-38.8033
eV
Raw total energy
-38.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_388_spg12

Decomposition

PH4Cl P PCl3

Computed at

2022-01-22 09:25:00.519470

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: agm003318656).

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 agm003318656
data_agm003318656
_cell_length_a     4.25697
_cell_length_b     5.81110
_cell_length_c     5.81110
_cell_angle_alpha  98.31103
_cell_angle_beta   80.78710
_cell_angle_gamma  80.78710
_cell_volume       137.91542
_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 0.58421 0.20066 0.20066 1.00000
  P2 P 0.41579 0.79934 0.79934 1.00000
  H1 H 0.61129 0.84289 0.59255 1.00000
  H2 H 0.38871 0.40745 0.15711 1.00000
  H3 H 0.38871 0.15711 0.40745 1.00000
  H4 H 0.61129 0.59255 0.84289 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.16608 0.70757 0.70757 1.00000
  H7 H 0.83392 0.29243 0.29243 1.00000
  Cl1 Cl 1.00000 0.21511 0.78489 1.00000
  Cl2 Cl 0.00000 0.78489 0.21511 1.00000
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