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Rb(P2H)2

Alexandria ALEX

Alex-ID: agm011136818 · Space group: P1 (#1)

Basic Information

Formula
Rb(P2H)2
Alex-ID
agm011136818
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.32
ų
Cell a
4.3504
Å
Cell b
5.7921
Å
Cell c
6.7674
Å
α angle
91.14
°
β angle
106.45
°
γ angle
110.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(P2H)2
Rb
1.00 · 14.3%
P
4.00 · 57.1%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.1729
eV/atom
Corrected total energy
-30.2965
eV
Raw total energy
-30.2965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Rb3P11 PH3 Rb3P7

Computed at

2024-02-19 12:37:55

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: agm011136818).

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 agm011136818
data_agm011136818
_cell_length_a     4.35037
_cell_length_b     5.79215
_cell_length_c     6.76739
_cell_angle_alpha  91.13730
_cell_angle_beta   106.44941
_cell_angle_gamma  110.96277
_cell_volume       151.31671
_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 0.44786 0.05667 0.45187 1.00000
  P1 P 0.94060 0.47763 0.10382 1.00000
  P2 P 0.88689 0.62953 0.79608 1.00000
  P3 P 0.76407 0.07000 0.03571 1.00000
  P4 P 0.13186 0.03899 0.87189 1.00000
  H1 H 0.30617 0.53101 0.15957 1.00000
  H2 H 0.18136 0.60281 0.75618 1.00000
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