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RbLi2P

Alexandria ALEX

Alex-ID: agm074458478 · Space group: R-3m (#166)

Basic Information

Formula
RbLi2P
Alex-ID
agm074458478
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
290.51
ų
Cell a
4.3522
Å
Cell b
4.3522
Å
Cell c
17.8873
Å
α angle
83.04
°
β angle
96.96
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2P
Rb
3.00 · 25.0%
Li
6.00 · 50.0%
P
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.5182
eV/atom
Corrected total energy
-36.8340
eV
Raw total energy
-36.8340
eV

Electronic Structure

Indirect band gap
0.4936
eV
Direct band gap
0.4936
eV
DOS at Fermi level
0.0909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12435_spg8

Decomposition

Rb5P4 Li3P Rb

Computed at

2025-02-24 20:11:23

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: agm074458478).

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 agm074458478
data_agm074458478
_cell_length_a     4.35215
_cell_length_b     4.35215
_cell_length_c     17.88733
_cell_angle_alpha  83.04291
_cell_angle_beta   96.95709
_cell_angle_gamma  120.00633
_cell_volume       290.51364
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.27883 0.72117 0.83306 1.00000
  Rb3 Rb 0.72117 0.27883 0.16694 1.00000
  Li1 Li 0.44268 0.55732 0.31856 1.00000
  Li2 Li 0.21364 0.78636 0.65097 1.00000
  Li3 Li 0.33806 0.66194 0.01491 1.00000
  Li4 Li 0.78636 0.21364 0.34903 1.00000
  Li5 Li 0.55732 0.44268 0.68144 1.00000
  Li6 Li 0.66194 0.33806 0.98509 1.00000
  P1 P 0.11438 0.88562 0.33381 1.00000
  P2 P 0.88562 0.11438 0.66619 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
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