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Rb3PH

Alexandria ALEX

Alex-ID: agm007409930 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3PH
Alex-ID
agm007409930
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.16
ų
Cell a
9.2467
Å
Cell b
9.2467
Å
Cell c
9.2467
Å
α angle
48.98
°
β angle
48.98
°
γ angle
48.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3PH
Rb
6.00 · 60.0%
P
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2393
eV/atom
Formation energy
-0.0315
eV/atom
Corrected total energy
-23.4192
eV
Raw total energy
-23.4192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
3.9621
Total magnetisation
1.8825
μB

Additional Information

Prototype ID

ABC3_51_spg2

Decomposition

Rb2PH Rb

Computed at

2024-02-19 20:55:25

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: agm007409930).

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 agm007409930
data_agm007409930
_cell_length_a     9.24667
_cell_length_b     9.24667
_cell_length_c     9.24667
_cell_angle_alpha  48.97724
_cell_angle_beta   48.97724
_cell_angle_gamma  48.97724
_cell_volume       413.16368
_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 0.07463 0.57627 0.07463 1.00000
  Rb2 Rb 0.92537 0.92537 0.42373 1.00000
  Rb3 Rb 0.42373 0.92537 0.92537 1.00000
  Rb4 Rb 0.92537 0.42373 0.92537 1.00000
  Rb5 Rb 0.07463 0.07463 0.57627 1.00000
  Rb6 Rb 0.57627 0.07463 0.07463 1.00000
  P1 P 0.54375 0.54375 0.54375 1.00000
  P2 P 0.45625 0.45625 0.45625 1.00000
  H1 H 0.16744 0.16744 0.16744 1.00000
  H2 H 0.83256 0.83256 0.83256 1.00000
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