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Rb3P2H3

Alexandria ALEX

Alex-ID: agm011138034 · Space group: Cm (#8)

Basic Information

Formula
Rb3P2H3
Alex-ID
agm011138034
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
182.56
ų
Cell a
6.2803
Å
Cell b
6.2803
Å
Cell c
8.0559
Å
α angle
86.05
°
β angle
86.05
°
γ angle
35.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3P2H3
Rb
3.00 · 37.5%
P
2.00 · 25.0%
H
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-0.1817
eV/atom
Corrected total energy
-24.8956
eV
Raw total energy
-24.8956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2394
eV
DOS at Fermi level
2.0540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1658_spg8

Decomposition

RbPH2 Rb2PH

Computed at

2024-02-19 12:33:36

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: agm011138034).

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 agm011138034
data_agm011138034
_cell_length_a     6.28030
_cell_length_b     6.28030
_cell_length_c     8.05589
_cell_angle_alpha  86.05322
_cell_angle_beta   86.05322
_cell_angle_gamma  35.17355
_cell_volume       182.55902
_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 0.71259 0.71259 0.40223 1.00000
  Rb2 Rb 0.98453 0.98453 0.17888 1.00000
  Rb3 Rb 0.74012 0.74012 0.83278 1.00000
  P1 P 0.01556 0.01556 0.64325 1.00000
  P2 P 0.43481 0.43481 0.54106 1.00000
  H1 H 0.42523 0.42523 0.89841 1.00000
  H2 H 0.21891 0.21891 0.12376 1.00000
  H3 H 0.38173 0.38173 0.97427 1.00000
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