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RbP3H2

Alexandria ALEX

Alex-ID: agm011136856 · Space group: P1 (#1)

Basic Information

Formula
RbP3H2
Alex-ID
agm011136856
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
282.57
ų
Cell a
6.8689
Å
Cell b
6.6051
Å
Cell c
7.3147
Å
α angle
99.83
°
β angle
111.80
°
γ angle
105.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbP3H2
Rb
2.00 · 16.7%
P
6.00 · 50.0%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
-0.1562
eV/atom
Corrected total energy
-49.2275
eV
Raw total energy
-49.2275
eV

Electronic Structure

Indirect band gap
1.1871
eV
Direct band gap
1.4411
eV
DOS at Fermi level
-0.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5830_spg1

Decomposition

PH3 Rb3P7

Computed at

2024-02-19 14:17:42

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: agm011136856).

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 agm011136856
data_agm011136856
_cell_length_a     6.86887
_cell_length_b     6.60515
_cell_length_c     7.31475
_cell_angle_alpha  99.83343
_cell_angle_beta   111.80366
_cell_angle_gamma  105.73147
_cell_volume       282.56986
_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 0.10145 0.05455 0.16405 1.00000
  Rb2 Rb 0.47239 0.85674 0.68401 1.00000
  P1 P 0.75571 0.54104 0.22114 1.00000
  P2 P 0.89070 0.33496 0.40817 1.00000
  P3 P 0.42020 0.35473 0.96002 1.00000
  P4 P 0.83005 0.84335 0.44970 1.00000
  P5 P 0.62474 0.00589 0.27029 1.00000
  P6 P 0.73293 0.47501 0.91495 1.00000
  H1 H 0.35369 0.54450 0.96806 1.00000
  H2 H 0.84914 0.43844 0.57209 1.00000
  H3 H 0.09597 0.76564 0.80894 1.00000
  H4 H 0.20169 0.77622 0.90085 1.00000
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