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Rb6PH2

Alexandria ALEX

Alex-ID: agm011136675 · Space group: Cm (#8)

Basic Information

Formula
Rb6PH2
Alex-ID
agm011136675
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
403.66
ų
Cell a
9.4927
Å
Cell b
9.4927
Å
Cell c
9.5451
Å
α angle
60.58
°
β angle
60.58
°
γ angle
33.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6PH2
Rb
6.00 · 66.7%
P
1.00 · 11.1%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.1001
eV/atom
Corrected total energy
-18.5952
eV
Raw total energy
-18.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0412
eV
DOS at Fermi level
3.0022
Total magnetisation
0.3921
μB

Additional Information

Prototype ID

AB2C6_5763_spg8

Decomposition

Rb2PH Rb RbH

Computed at

2024-02-19 12:32:40

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: agm011136675).

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 agm011136675
data_agm011136675
_cell_length_a     9.49269
_cell_length_b     9.49269
_cell_length_c     9.54506
_cell_angle_alpha  60.58080
_cell_angle_beta   60.58080
_cell_angle_gamma  33.12898
_cell_volume       403.65868
_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 0.29902 0.29902 0.46617 1.00000
  Rb2 Rb 0.96681 0.96681 0.12485 1.00000
  Rb3 Rb 0.54280 0.54280 0.37091 1.00000
  Rb4 Rb 0.33097 0.33097 0.84303 1.00000
  Rb5 Rb 0.67393 0.67393 0.80519 1.00000
  Rb6 Rb 0.02341 0.02341 0.70272 1.00000
  P1 P 0.89809 0.89809 0.53630 1.00000
  H1 H 0.14589 0.14589 0.81774 1.00000
  H2 H 0.48037 0.48037 0.91230 1.00000
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