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Rb2PH7

Alexandria ALEX

Alex-ID: agm011136877 · Space group: P1 (#1)

Basic Information

Formula
Rb2PH7
Alex-ID
agm011136877
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.48
ų
Cell a
4.1849
Å
Cell b
5.3571
Å
Cell c
8.1214
Å
α angle
84.22
°
β angle
77.89
°
γ angle
74.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PH7
Rb
2.00 · 20.0%
P
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.2208
eV/atom
Corrected total energy
-32.2312
eV
Raw total energy
-32.2312
eV

Electronic Structure

Indirect band gap
3.0071
eV
Direct band gap
3.0674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1664_spg1

Decomposition

RbPH10 RbPH2 RbH

Computed at

2024-02-19 13:05:17

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: agm011136877).

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 agm011136877
data_agm011136877
_cell_length_a     4.18494
_cell_length_b     5.35714
_cell_length_c     8.12137
_cell_angle_alpha  84.21816
_cell_angle_beta   77.88809
_cell_angle_gamma  74.66193
_cell_volume       171.48374
_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 0.77327 0.51680 0.17562 1.00000
  Rb2 Rb 0.91962 0.61005 0.67930 1.00000
  P1 P 0.38335 0.06651 0.43451 1.00000
  H1 H 0.19138 0.97107 0.14761 1.00000
  H2 H 0.21638 0.88850 0.07158 1.00000
  H3 H 0.33622 0.57190 0.92400 1.00000
  H4 H 0.85372 0.05553 0.89081 1.00000
  H5 H 0.38295 0.09785 0.60843 1.00000
  H6 H 0.02640 0.08584 0.46864 1.00000
  H7 H 0.69095 0.16332 0.89736 1.00000
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