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Rb(P3H2)2

Alexandria ALEX

Alex-ID: agm011137460 · Space group: C2 (#5)

Basic Information

Formula
Rb(P3H2)2
Alex-ID
agm011137460
Elements
3
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
226.83
ų
Cell a
6.4268
Å
Cell b
6.4268
Å
Cell c
6.8574
Å
α angle
67.95
°
β angle
67.95
°
γ angle
63.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(P3H2)2
Rb
1.00 · 9.1%
P
6.00 · 54.5%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.0906
eV/atom
Corrected total energy
-47.3829
eV
Raw total energy
-47.3829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_801_spg5

Decomposition

RbP15 Rb3P11 PH3

Computed at

2024-02-19 12:51:59

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: agm011137460).

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 agm011137460
data_agm011137460
_cell_length_a     6.42677
_cell_length_b     6.42677
_cell_length_c     6.85742
_cell_angle_alpha  67.95074
_cell_angle_beta   67.95074
_cell_angle_gamma  63.13869
_cell_volume       226.82556
_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 0.58467 0.41533 0.00000 1.00000
  P1 P 0.50430 0.85438 0.27729 1.00000
  P2 P 0.32720 0.91948 0.60155 1.00000
  P3 P 0.14562 0.49570 0.72271 1.00000
  P4 P 0.78313 0.54301 0.41193 1.00000
  P5 P 0.45699 0.21687 0.58807 1.00000
  P6 P 0.08052 0.67280 0.39845 1.00000
  H1 H 0.90971 0.90207 0.43657 1.00000
  H2 H 0.09793 0.09029 0.56343 1.00000
  H3 H 0.54455 0.07998 0.77995 1.00000
  H4 H 0.92002 0.45545 0.22005 1.00000
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