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RbNaP

Alexandria ALEX

Alex-ID: agm002109727 · Space group: P-1 (#2)

Basic Information

Formula
RbNaP
Alex-ID
agm002109727
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.51
ų
Cell a
4.6389
Å
Cell b
5.1466
Å
Cell c
11.1832
Å
α angle
81.30
°
β angle
83.66
°
γ angle
63.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaP
Rb
2.00 · 33.3%
Na
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.2622
eV/atom
Corrected total energy
-16.9663
eV
Raw total energy
-16.9663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1306
eV
DOS at Fermi level
2.9844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_507_spg12

Decomposition

Rb5P4 Na3P Rb

Computed at

2021-11-11 12:57:10.323200

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: agm002109727).

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 agm002109727
data_agm002109727
_cell_length_a     4.63891
_cell_length_b     5.14657
_cell_length_c     11.18321
_cell_angle_alpha  81.29642
_cell_angle_beta   83.66349
_cell_angle_gamma  63.30313
_cell_volume       235.51228
_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 0.76591 0.81414 0.28998 1.00000
  Rb2 Rb 0.23409 0.18586 0.71002 1.00000
  Na1 Na 0.86027 0.81033 0.94176 1.00000
  Na2 Na 0.13973 0.18967 0.05824 1.00000
  P1 P 0.44806 0.55284 0.09642 1.00000
  P2 P 0.55194 0.44716 0.90358 1.00000
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