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PH9

Alexandria ALEX

Alex-ID: agm006199028 · Space group: P1 (#1)

Basic Information

Formula
PH9
Alex-ID
agm006199028
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.59
ų
Cell a
4.2316
Å
Cell b
4.5462
Å
Cell c
5.7710
Å
α angle
114.45
°
β angle
74.49
°
γ angle
121.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PH9
H
9.00 · 90.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-34.3403
eV
Raw total energy
-34.3403
eV

Electronic Structure

Indirect band gap
3.0612
eV
Direct band gap
3.0987
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_27_spg1

Decomposition

PH4 H2

Computed at

2024-02-06 17:04:51

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: agm006199028).

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 agm006199028
data_agm006199028
_cell_length_a     4.23157
_cell_length_b     4.54616
_cell_length_c     5.77096
_cell_angle_alpha  114.44805
_cell_angle_beta   74.49394
_cell_angle_gamma  121.94899
_cell_volume       85.58664
_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 0.32308 0.60824 0.03421 1.00000
  H2 H 0.92979 0.98361 0.75536 1.00000
  H3 H 0.36558 0.41337 0.63748 1.00000
  H4 H 0.94963 0.02707 0.23382 1.00000
  H5 H 0.38766 0.92117 0.46871 1.00000
  H6 H 0.74562 0.32711 0.05110 1.00000
  H7 H 0.92390 0.52900 0.74906 1.00000
  H8 H 0.16008 0.12098 0.22639 1.00000
  H9 H 0.39226 0.75578 0.46607 1.00000
  P1 P 0.05480 0.37105 0.84597 1.00000
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