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Rb(P3H)4

Alexandria ALEX

Alex-ID: agm099458041 · Space group: P1 (#1)

Basic Information

Formula
Rb(P3H)4
Alex-ID
agm099458041
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
370.34
ų
Cell a
4.4752
Å
Cell b
9.5597
Å
Cell c
9.7422
Å
α angle
63.34
°
β angle
88.65
°
γ angle
94.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(P3H)4
Rb
1.00 · 5.9%
P
12.00 · 70.6%
H
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-78.5885
eV
Raw total energy
-78.5885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_697_spg1

Decomposition

RbP15 Rb3P11 PH3

Computed at

2025-04-15 16:00:29

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: agm099458041).

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 agm099458041
data_agm099458041
_cell_length_a     4.47517
_cell_length_b     9.55973
_cell_length_c     9.74216
_cell_angle_alpha  63.34304
_cell_angle_beta   88.65439
_cell_angle_gamma  94.74752
_cell_volume       370.34427
_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 0.33736 0.45387 0.89466 1.00000
  P1 P 0.55014 0.09152 0.67179 1.00000
  P2 P 0.30376 0.05356 0.25108 1.00000
  P3 P 0.82792 0.47535 0.61155 1.00000
  P4 P 0.40867 0.72558 0.23936 1.00000
  P5 P 0.73684 0.90163 0.03491 1.00000
  P6 P 0.57411 0.84341 0.37937 1.00000
  P7 P 0.26200 0.13316 0.83499 1.00000
  P8 P 0.29763 0.24789 0.47130 1.00000
  P9 P 0.85629 0.71889 0.96644 1.00000
  P10 P 0.00669 0.86368 0.23662 1.00000
  P11 P 0.97118 0.25380 0.64863 1.00000
  P12 P 0.01049 0.06826 0.43184 1.00000
  H1 H 0.10617 0.80695 0.85916 1.00000
  H2 H 0.07622 0.92781 0.56169 1.00000
  H3 H 0.04245 0.63651 0.09018 1.00000
  H4 H 0.13207 0.54813 0.56642 1.00000
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