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Pa3P2H

Alexandria ALEX

Alex-ID: agm003418286 · Space group: C2/c (#15)

Basic Information

Formula
Pa3P2H
Alex-ID
agm003418286
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.93
ų
Cell a
5.5476
Å
Cell b
7.3666
Å
Cell c
6.7078
Å
α angle
105.97
°
β angle
114.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3P2H
Pa
6.00 · 50.0%
P
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
-0.7811
eV/atom
Corrected total energy
-94.4839
eV
Raw total energy
-94.4838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
17.1877
Total magnetisation
0.0056
μB

Additional Information

Prototype ID

AB2C3_881_spg15

Decomposition

PaP Pa PaH3

Computed at

2022-02-13 08:29:03.465791

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: agm003418286).

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 agm003418286
data_agm003418286
_cell_length_a     5.54759
_cell_length_b     7.36663
_cell_length_c     6.70775
_cell_angle_alpha  105.96530
_cell_angle_beta   114.42623
_cell_angle_gamma  90.00000
_cell_volume       237.92900
_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
  Pa1 Pa 0.49789 0.25000 1.00000 1.00000
  Pa2 Pa 0.50211 0.75000 0.00000 1.00000
  Pa3 Pa 0.15057 0.07460 0.29968 1.00000
  Pa4 Pa 0.85089 0.42540 0.70032 1.00000
  Pa5 Pa 0.14911 0.57460 0.29968 1.00000
  Pa6 Pa 0.84943 0.92540 0.70032 1.00000
  P1 P 0.67659 0.58884 0.35497 1.00000
  P2 P 0.67838 0.08884 0.35497 1.00000
  P3 P 0.32162 0.91116 0.64503 1.00000
  P4 P 0.32341 0.41116 0.64503 1.00000
  H1 H 0.95004 0.75000 1.00000 1.00000
  H2 H 0.04996 0.25000 0.00000 1.00000
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