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Rb2P2H5

Alexandria ALEX

Alex-ID: agm007131691 · Space group: Imm2 (#44)

Basic Information

Formula
Rb2P2H5
Alex-ID
agm007131691
Elements
3
Sites
18
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
359.55
ų
Cell a
10.0208
Å
Cell b
10.0208
Å
Cell c
10.0208
Å
α angle
145.70
°
β angle
140.36
°
γ angle
53.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2P2H5
Rb
4.00 · 22.2%
P
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.2319
eV/atom
Corrected total energy
-62.0807
eV
Raw total energy
-62.0807
eV

Electronic Structure

Indirect band gap
1.4317
eV
Direct band gap
2.0602
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_240_spg46

Decomposition

RbPH2 RbPH10

Computed at

2024-01-27 22:04:33.871862

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: agm007131691).

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 agm007131691
data_agm007131691
_cell_length_a     10.02083
_cell_length_b     10.02083
_cell_length_c     10.02083
_cell_angle_alpha  145.69762
_cell_angle_beta   140.35812
_cell_angle_gamma  53.40734
_cell_volume       359.55017
_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 0.96651 0.37697 0.58954 1.00000
  Rb2 Rb 0.67832 0.11227 0.56605 1.00000
  Rb3 Rb 0.45378 0.88773 0.56605 1.00000
  Rb4 Rb 0.21257 0.62303 0.58954 1.00000
  P1 P 0.73496 0.75036 0.98459 1.00000
  P2 P 0.23423 0.24964 0.98459 1.00000
  P3 P 0.10764 0.00000 0.10764 1.00000
  P4 P 0.55730 0.50000 0.05730 1.00000
  H1 H 0.38612 0.42626 0.30655 1.00000
  H2 H 0.88029 0.57374 0.95986 1.00000
  H3 H 0.38612 0.07957 0.95986 1.00000
  H4 H 0.88029 0.92043 0.30655 1.00000
  H5 H 0.92435 0.93278 0.99157 1.00000
  H6 H 0.76170 0.55763 0.20407 1.00000
  H7 H 0.64643 0.44237 0.20407 1.00000
  H8 H 0.05879 0.06722 0.99157 1.00000
  H9 H 0.06911 0.26745 0.33656 1.00000
  H10 H 0.06911 0.73255 0.80167 1.00000
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