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Rb2PH7

Alexandria ALEX

Alex-ID: agm006201688 · Space group: C2/m (#12)

Basic Information

Formula
Rb2PH7
Alex-ID
agm006201688
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.64
ų
Cell a
4.8519
Å
Cell b
4.8308
Å
Cell c
7.8912
Å
α angle
109.96
°
β angle
86.94
°
γ angle
121.94
°

Composition

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

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.1017
eV/atom
Corrected total energy
-31.0404
eV
Raw total energy
-31.0404
eV

Electronic Structure

Indirect band gap
1.7611
eV
Direct band gap
2.7105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_618_spg71

Decomposition

RbPH2 RbPH10 RbH

Computed at

2024-02-01 12:20:15

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: agm006201688).

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 agm006201688
data_agm006201688
_cell_length_a     4.85193
_cell_length_b     4.83078
_cell_length_c     7.89116
_cell_angle_alpha  109.95810
_cell_angle_beta   86.94328
_cell_angle_gamma  121.94098
_cell_volume       145.63790
_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
  H1 H 0.08204 0.77186 0.02386 1.00000
  H2 H 0.86458 0.03988 0.96987 1.00000
  H3 H 0.31202 0.49125 0.96967 1.00000
  H4 H 0.06352 0.52115 0.20206 1.00000
  H5 H 0.47271 0.40510 0.49691 1.00000
  H6 H 0.63472 0.32051 0.02385 1.00000
  H7 H 0.88335 0.29057 0.79152 1.00000
  Rb1 Rb 0.19624 0.88291 0.69458 1.00000
  Rb2 Rb 0.74987 0.92830 0.29906 1.00000
  P1 P 0.97335 0.40585 0.99679 1.00000
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