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RbP7H2

Alexandria ALEX

Alex-ID: agm011136367 · Space group: Cm (#8)

Basic Information

Formula
RbP7H2
Alex-ID
agm011136367
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
257.71
ų
Cell a
7.9233
Å
Cell b
7.9233
Å
Cell c
5.5878
Å
α angle
82.95
°
β angle
82.95
°
γ angle
47.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbP7H2
Rb
1.00 · 10.0%
P
7.00 · 70.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.1478
eV/atom
Corrected total energy
-46.7940
eV
Raw total energy
-46.7940
eV

Electronic Structure

Indirect band gap
2.0006
eV
Direct band gap
2.0605
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_166_spg8

Decomposition

RbP15 Rb3P11 PH3

Computed at

2024-02-19 12:25:13

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: agm011136367).

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 agm011136367
data_agm011136367
_cell_length_a     7.92328
_cell_length_b     7.92328
_cell_length_c     5.58776
_cell_angle_alpha  82.95226
_cell_angle_beta   82.95226
_cell_angle_gamma  47.84679
_cell_volume       257.70621
_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 0.39448 0.39448 0.62360 1.00000
  P1 P 0.92353 0.58452 0.26258 1.00000
  P2 P 0.78927 0.78927 0.92371 1.00000
  P3 P 0.35832 0.82741 0.27736 1.00000
  P4 P 0.08381 0.08381 0.02673 1.00000
  P5 P 0.55796 0.55796 0.02749 1.00000
  P6 P 0.82741 0.35832 0.27736 1.00000
  P7 P 0.58452 0.92353 0.26258 1.00000
  H1 H 0.17873 0.17873 0.91208 1.00000
  H2 H 0.68043 0.68043 0.88473 1.00000
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