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RbP4H7

Alexandria ALEX

Alex-ID: agm007335585 · Space group: P1 (#1)

Basic Information

Formula
RbP4H7
Alex-ID
agm007335585
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.03
ų
Cell a
5.0593
Å
Cell b
6.6477
Å
Cell c
8.6772
Å
α angle
76.52
°
β angle
103.06
°
γ angle
127.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbP4H7
Rb
1.00 · 8.3%
P
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.1693
eV/atom
Corrected total energy
-47.3168
eV
Raw total energy
-47.3168
eV

Electronic Structure

Indirect band gap
1.8938
eV
Direct band gap
2.3559
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_862_spg1

Decomposition

RbPH2 PH3 Rb3P7

Computed at

2024-02-09 12:54:12

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: agm007335585).

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 agm007335585
data_agm007335585
_cell_length_a     5.05932
_cell_length_b     6.64769
_cell_length_c     8.67718
_cell_angle_alpha  76.51643
_cell_angle_beta   103.06398
_cell_angle_gamma  127.08120
_cell_volume       225.02786
_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
  Rb1 Rb 0.33123 0.29112 0.11747 1.00000
  P1 P 0.56334 0.37774 0.71538 1.00000
  P2 P 0.17553 0.69252 0.20514 1.00000
  P3 P 0.58954 0.85479 0.39381 1.00000
  P4 P 0.65051 0.07930 0.81256 1.00000
  H1 H 0.82719 0.83507 0.34610 1.00000
  H2 H 0.58909 0.97379 0.67130 1.00000
  H3 H 0.32565 0.89164 0.86199 1.00000
  H4 H 0.77879 0.12413 0.34037 1.00000
  H5 H 0.36003 0.28542 0.56998 1.00000
  H6 H 0.86726 0.54635 0.64408 1.00000
  H7 H 0.94184 0.54812 0.32182 1.00000
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